CHEMBL415 #450 Output Download CSV

 
  The docking scores are in the AutoDock Vina metric.

Protein Symbol Approved Name Docking Scores Similarity
Score
Best Match
Model 1 Model 2 Model 3
2A_HE71 Genome polyprotein -7.44 N/A N/A N/A N/A
2A_HE71M Genome polyprotein -7.38 N/A N/A N/A N/A
2C_HE71 Genome polyprotein -5.20 -5.76 N/A N/A N/A
3A_9ENTO Genome polyprotein -5.53 N/A N/A N/A N/A
3A_HE71M Genome polyprotein -5.16 N/A N/A N/A N/A
3A_HED68 Genome polyprotein -5.03 N/A N/A N/A N/A
3C_HE71 Genome polyprotein -5.45 -5.59 N/A N/A N/A
3C_HED68 Genome polyprotein -4.90 N/A N/A N/A N/A
3D_HE71 Genome polyprotein -7.67 N/A N/A N/A N/A
3D_HED68 Genome polyprotein -6.35 N/A N/A N/A N/A
ACE2_HUMAN angiotensin converting enzyme 2 -8.05 N/A N/A 26.23% CHEMBL258333
CAPSD_9CALI Capsid protein -6.78 -6.83 -7.39 N/A N/A
CAPSD_9ENTO Genome polyprotein -8.35 N/A N/A N/A N/A
CAPSD_DEN2P Genome polyprotein -7.29 N/A N/A N/A N/A
CAPSD_HCV77 Genome polyprotein -4.34 N/A N/A 31.47% CHEMBL3984600
CAPSD_HED68 Capsid protein VP0 -8.40 -8.84 N/A N/A N/A
CAPSD_ZIKV Core protein -6.05 -6.45 N/A N/A N/A
DPM_HHV1K DNA polymerase catalytic subunit -7.77 N/A N/A 17.87% CHEMBL479371
E1_9HEPC Envelope glycoprotein E1 -5.44 N/A N/A N/A N/A
E1_HCV77 Genome polyprotein -4.12 N/A N/A 31.47% CHEMBL3984600
E1_HCVJ1 Genome polyprotein -4.79 N/A N/A N/A N/A
E2_9HEPC Core protein precursor -7.74 N/A N/A N/A N/A
E2_HCV77 Genome polyprotein -5.09 N/A N/A 31.47% CHEMBL3984600
ENV_9FLAV Envelope protein E -4.45 N/A N/A N/A N/A
ENV_DEN1B Genome polyprotein -4.76 N/A N/A N/A N/A
ENV_DEN2P Genome polyprotein -5.82 N/A N/A N/A N/A
ENV_DEN3P Genome polyprotein -5.39 N/A N/A N/A N/A
ENV_HHV2H Envelope glycoprotein H -6.79 N/A N/A N/A N/A
ENV_ZIKV Core protein -4.87 N/A N/A N/A N/A
ENV_ZIKVK Genome polyprotein -4.97 N/A N/A N/A N/A
G1_ADNV Envelope polyprotein -3.64 -6.93 -6.74 N/A N/A
G2_ADNV Envelope polyprotein -7.22 -6.91 -5.49 N/A N/A
GB_HHV11 Envelope glycoprotein B -6.43 N/A N/A N/A N/A
GB_HHV1K Envelope glycoprotein B -7.32 -6.49 N/A N/A N/A
GD_9ALPH Glycoprotein D -6.55 -5.95 N/A N/A N/A
GD_HHV1 Glycoprotein D -5.79 N/A N/A N/A N/A
GP160_HIV1 Envelope glycoprotein gp160 -5.50 -6.35 -5.76 N/A N/A
GP160_HIV2 Envelope glycoprotein gp160 -6.21 N/A N/A N/A N/A
GP_EBOV Envelope glycoprotein -7.00 -7.66 -7.40 32.58% CHEMBL4640931
GP_LASSJ Pre-glycoprotein polyprotein GP complex -5.29 -5.66 N/A N/A N/A
HA_A-H10N7 Hemagglutinin -6.02 N/A N/A N/A N/A
HA_A-H10N8 Hemagglutinin -6.12 N/A N/A N/A N/A
HA_A-H13N6 Hemagglutinin -6.41 N/A N/A N/A N/A
HA_A-H14N6 Hemagglutinin -5.41 N/A N/A N/A N/A
HA_A-H15N9 Hemagglutinin -5.56 N/A N/A N/A N/A
HA_A-H17N10 Hemagglutinin -5.09 N/A N/A N/A N/A
HA_A-H18N11 Hemagglutinin -4.82 N/A N/A N/A N/A
HA_A-H1N1 Hemagglutinin -5.32 -5.62 N/A N/A N/A
HA_A-H2N2 Hemagglutinin -5.33 -6.05 N/A N/A N/A
HA_A-H3N2 Hemagglutinin -5.79 -5.92 -5.84 N/A N/A
HA_A-H3N8 Hemagglutinin -5.42 -5.44 -5.56 N/A N/A
HA_A-H5N1 Hemagglutinin -6.09 -6.27 -6.15 N/A N/A
HA_A-H5N3 Hemagglutinin -6.41 -5.94 N/A N/A N/A
HA_A-H6N1 Hemagglutinin -6.12 N/A N/A N/A N/A
HA_A-H6N6 Hemagglutinin -5.72 N/A N/A N/A N/A
HA_A-H7N2 Hemagglutinin -5.56 -5.48 -5.34 N/A N/A
HA_A-H7N7 Hemagglutinin -5.30 -5.89 N/A N/A N/A
HA_A-H7N9 Hemagglutinin -6.10 N/A N/A N/A N/A
HA_INFB Hemagglutinin -5.99 -6.00 N/A N/A N/A
HA_INFD Hemagglutinin-esterase-fusion glycoprotein -5.10 N/A N/A N/A N/A
HE_BCV Hemagglutinin-esterase -5.76 -5.42 N/A N/A N/A
HE_HCoV-OC43 Hemagglutinin-esterase -6.09 N/A N/A N/A N/A
HE_MHV Hemagglutinin-esterase -5.92 N/A N/A N/A N/A
IN_HIV1 Gag-Pol polyprotein -5.24 -5.51 N/A N/A N/A
MD_HKU4 Replicase polyprotein 1ab -7.63 -7.20 -7.11 N/A N/A
MD_MERs Replicase polyprotein 1a -7.49 -7.15 N/A N/A N/A
MEM_9FLAV Core protein -5.56 N/A N/A N/A N/A
MTASE_SARS2 Methyltransferase -5.36 N/A N/A N/A N/A
MTASE_SARS2 Methyltransferase -7.18 N/A N/A N/A N/A
MX2_A-H5N1 Matrix protein 2 -7.48 N/A N/A N/A N/A
MX_9MONO Matrix protein VP40 -7.51 N/A N/A N/A N/A
MX_LASSJ RING finger protein Z -5.12 N/A N/A N/A N/A
NA_A-H11N6 Neuraminidase -7.00 -6.99 -6.97 N/A N/A
NA_A-H11N9 Neuraminidase -5.81 -7.12 -6.92 N/A N/A
NA_A-H12N5 Neuraminidase -6.34 -6.41 -6.56 N/A N/A
NA_A-H13N9 Neuraminidase -5.52 N/A N/A N/A N/A
NA_A-H17N10 Neuraminidase -6.33 N/A N/A N/A N/A
NA_A-H18N11 Neuraminidase -6.34 N/A N/A N/A N/A
NA_A-H1N1 Neuraminidase -6.90 N/A N/A N/A N/A
NA_A-H2N2 Neuraminidase -6.79 -6.60 -6.65 N/A N/A
NA_A-H3N2 Ig heavy chain Mem5 -6.43 -6.57 N/A N/A N/A
NA_A-H3N8 Neuraminidase -6.53 -6.72 -6.75 14.21% CHEMBL4285767
NA_A-H5N1 Neuraminidase -6.52 N/A N/A N/A N/A
NA_A-H7N9 Neuraminidase -6.73 -6.50 -6.86 N/A N/A
NA_INFB Neuraminidase -6.45 -6.90 N/A 18.23% CHEMBL4175983
NP_9ADNV Nucleoprotein -4.31 -7.62 N/A N/A N/A
NP_A-H1N1 Nucleoprotein -6.22 -7.52 -5.60 N/A N/A
NP_A-H5N1 Nucleoprotein -7.00 N/A N/A N/A N/A
NP_EBOZM Nucleoprotein -6.57 -5.27 -6.05 N/A N/A
NP_HCoV-NL63 Nucleoprotein -5.68 N/A N/A N/A N/A
NP_HCoV-OC43 Nucleoprotein -8.12 -7.61 -6.93 21.37% CHEMBL3233481
NP_INFB Nucleoprotein -4.76 N/A N/A N/A N/A
NP_INFD NP -5.00 N/A N/A N/A N/A
NP_LASSJ Nucleoprotein -8.38 -9.18 -4.39 N/A N/A
NP_SARS Nucleoprotein -7.38 N/A N/A N/A N/A
NS1_9CALI NTPase -5.95 -5.27 -5.67 N/A N/A
NS1_9FLAV Non-structural protein 1 -5.02 N/A N/A N/A N/A
NS1_DEN1W Genome polyprotein -4.70 N/A N/A N/A N/A
NS1_ZIKV Core protein -8.18 -6.28 -6.42 N/A N/A
NS2A_9FLAV Core protein -4.09 N/A N/A N/A N/A
NS2B_DEN1W Genome polyprotein -6.62 N/A N/A N/A N/A
NS2B_DEN2P Genome polyprotein -6.99 -6.65 N/A N/A N/A
NS2B_ZIKV Genome polyprotein -6.39 -6.09 N/A N/A N/A
NS2B_ZIKVF Genome polyprotein -6.29 N/A N/A N/A N/A
NS3_9FLAV Core protein -7.42 N/A N/A N/A N/A
NS3_DEN4T Genome polyprotein -7.17 -7.24 N/A N/A N/A
NS3_HCV1A Genome polyprotein -7.24 -5.41 -5.81 31.47% CHEMBL3984600
NS3_HCV1B Genome polyprotein -5.88 -6.07 -5.72 19.13% CHEMBL3125634
NS3_HCV3A Genome polyprotein -6.72 -6.73 -6.00 N/A N/A
NS3_ZIKV Genome polyprotein -7.08 N/A N/A N/A N/A
NS5B_HCV1A Genome polyprotein -7.51 -7.44 -7.52 24.19% CHEMBL3644912
NS5B_HCV1B Genome polyprotein -7.45 -7.48 -6.12 31.10% CHEMBL3645184
NS5B_HCV2A Genome polyprotein -8.28 -8.40 N/A 27.39% CHEMBL3127326
NS5_9FLAV Core protein -7.08 N/A N/A N/A N/A
NS5_DEN3S Genome polyprotein -6.58 -6.79 N/A N/A N/A
NS5_ZIKV Genome polyprotein -7.13 -5.11 N/A N/A N/A
NS5_ZIKVF Genome polyprotein -7.11 N/A N/A N/A N/A
NS6_9CALI NTPase -5.01 -5.31 -5.79 N/A N/A
NSP15_SARS Replicase polyprotein 1ab -5.34 N/A N/A 21.21% CHEMBL2441745
NSP15_SARS2 Replicase polyprotein 1ab -6.56 N/A N/A N/A N/A
NSP1_INFB Non-structural protein 1 -5.57 -5.66 N/A N/A N/A
NSP1_SARS Replicase polyprotein 1ab -5.76 N/A N/A 21.21% CHEMBL2441745
NSP3_HCoV-229E Replicase polyprotein 1a -8.71 N/A N/A N/A N/A
NSP3_IBV Replicase polyprotein 1a -7.99 N/A N/A N/A N/A
NSP3_MHV Replicase polyprotein 1ab -5.88 N/A N/A N/A N/A
NSP3_SARS2 Replicase polyprotein 1ab -7.20 N/A N/A N/A N/A
NSP9_HCoV-229E Replicase polyprotein 1ab -6.90 -5.79 N/A N/A N/A
PA_A-H17N10 Polymerase acidic protein -6.74 N/A N/A N/A N/A
PA_A-H1N1 Polymerase acidic protein -6.87 -6.92 -7.11 N/A N/A
PA_A-H5N1 Polymerase acidic protein -7.04 -6.89 -6.90 N/A N/A
PA_INFA Polymerase acidic protein -8.27 -6.59 -6.64 30.71% CHEMBL2040554
PA_INFB Polymerase acidic protein -6.36 N/A N/A N/A N/A
PB2_A-H3N2 Polymerase basic protein 2 -7.39 -7.79 N/A N/A N/A
PB2_A-H5N1 Polymerase basic protein 2 -7.06 -6.80 -7.65 N/A N/A
PB2_INFB Polymerase basic protein 2 -7.81 N/A N/A N/A N/A
PB3_A-H3N2 Polymerase basic protein 2 -7.55 N/A N/A N/A N/A
PB4_A-H3N2 Polymerase basic protein 2 -7.46 N/A N/A N/A N/A
PLP_SARS Replicase polyprotein 1a -7.06 -8.34 -7.06 29.86% CHEMBL358279
PLP_SARS2 papain-like protease -5.99 N/A N/A N/A N/A
PM_9VIRU RNA-directed RNA polymerase L -6.81 -6.98 N/A N/A N/A
PR_FCoV Replicase polyprotein 1ab -6.63 N/A N/A 19.54% CHEMBL4214471
PR_HCoV-229E Replicase polyprotein 1a -6.28 -6.50 N/A N/A N/A
PR_HCoV-NL63 Replicase polyprotein 1a -5.12 -6.37 N/A N/A N/A
PR_HIV1 Gag-Pol polyprotein -6.39 -6.49 -5.71 20.43% CHEMBL510485
PR_HIV2 Gag-Pol polyprotein -7.11 -6.01 N/A N/A N/A
PR_HKU1 Replicase polyprotein 1a -6.29 N/A N/A N/A N/A
PR_HKU4 Replicase polyprotein 1ab -6.61 -6.96 -6.66 N/A N/A
PR_IBV Replicase polyprotein 1a -7.24 N/A N/A N/A N/A
PR_MERs 3C-like proteinase -7.10 -6.11 N/A N/A N/A
PR_PEDV 3C-like proteinase -7.03 N/A N/A N/A N/A
PR_SARS Replicase polyprotein 1ab -5.74 -6.18 -7.69 21.21% CHEMBL2441745
PR_SARS2 3C-like protease -6.21 N/A N/A N/A N/A
PR_TGEV Replicase polyprotein 1a -6.43 N/A N/A N/A N/A
P_9CALI Norovirus P domain protein -7.46 N/A N/A N/A N/A
P_NVN68 Capsid protein VP1 -5.29 N/A N/A N/A N/A
RDRP_SARS2 RNA-dependent RNA polymerase -6.22 N/A N/A 15.07% CHEMBL4065616
RT_HIV1 Gag-Pol polyprotein -9.81 -9.78 -9.95 34.07% CHEMBL4227382
SPIKE_HCoV-229E Spike glycoprotein -4.75 N/A N/A N/A N/A
SPIKE_HCoV-NL63 Spike glycoprotein -4.70 N/A N/A N/A N/A
SPIKE_HCoV-OC43 Spike glycoprotein -5.63 N/A N/A N/A N/A
SPIKE_HKU4 Spike glycoprotein -6.11 N/A N/A N/A N/A
SPIKE_IBV Spike glycoprotein -5.43 N/A N/A N/A N/A
SPIKE_MERs Spike glycoprotein -6.67 -5.59 -5.01 N/A N/A
SPIKE_MHV Spike glycoprotein -6.13 N/A N/A N/A N/A
SPIKE_PDCoV Spike protein -5.90 N/A N/A N/A N/A
SPIKE_SARS Spike glycoprotein -5.54 -6.04 N/A N/A N/A
SPIKE_SARS2 Spike glycoprotein -6.02 -5.45 -5.56 N/A N/A
VP1_9CALI Capsid protein -6.62 N/A N/A N/A N/A
VP1_NVN68 Capsid protein VP1 -5.53 N/A N/A N/A N/A
VP24_EBORE Membrane-associated protein VP24 -5.99 N/A N/A N/A N/A
VP24_EBOSU Membrane-associated protein VP24 -4.47 N/A N/A N/A N/A
VP24_EBOZM Membrane-associated protein VP24 -5.31 N/A N/A N/A N/A
VP30_9MONO Minor nucleoprotein VP30 -5.67 N/A N/A N/A N/A
VP30_EBOZ5 Transcriptional activator VP30 -7.15 N/A N/A N/A N/A
VP30_EBOZM Transcriptional activator VP30 -6.43 N/A N/A N/A N/A
VP35_EBORR Polymerase cofactor VP35 -6.08 N/A N/A N/A N/A
VP35_EBOZM Polymerase cofactor VP35 -5.94 -6.18 -6.16 N/A N/A
VP40_EBOZM Matrix protein VP40 -5.60 -5.19 N/A N/A N/A