Jin's drug 01 #272 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
5HT1B_HUMAN 5-hydroxytryptamine receptor 1B -9.75 -9.63 -9.81 39.01% CHEMBL485427
5HT2A_HUMAN 5-hydroxytryptamine receptor 2A -10.70 -9.48 N/A 47.37% CHEMBL4084262
5HT2B_HUMAN 5-hydroxytryptamine receptor 2B -9.51 -9.73 -9.88 35.21% CHEMBL1201216
5HT2C_HUMAN 5-hydroxytryptamine receptor 2C -9.80 -10.03 N/A 47.37% CHEMBL4084262
AA1R_HUMAN adenosine A1 receptor -8.84 -8.40 -8.67 35.09% CHEMBL3317560
AA2AR_HUMAN adenosine A2a receptor -8.97 -9.18 -8.97 37.95% CHEMBL2070717
ACES_HUMAN acetylcholinesterase (Cartwright blood group) -10.60 -9.60 -9.15 37.73% CHEMBL432376
ACE_HUMAN angiotensin I converting enzyme -9.09 -8.72 -7.26 35.42% CHEMBL301751
ACHA9_HUMAN cholinergic receptor nicotinic alpha 9 subunit -6.67 N/A N/A 24.07% CHEMBL386114
ACHB2_HUMAN cholinergic receptor nicotinic beta 2 subunit -6.07 -5.88 -6.49 N/A N/A
ACM1_HUMAN cholinergic receptor muscarinic 1 -9.73 1.55 N/A 45.00% CHEMBL3912801
ACM4_HUMAN cholinergic receptor muscarinic 4 -9.50 -8.34 N/A 40.32% CHEMBL244946
ADRB2_HUMAN adrenoceptor beta 2 -8.74 -9.20 -10.21 50.25% CHEMBL1586182
AGTR2_HUMAN angiotensin II receptor type 2 -9.33 -10.02 -9.34 32.45% CHEMBL348126
ALDR_HUMAN aldo-keto reductase family 1 member B -9.34 -9.90 -9.96 32.30% CHEMBL342974
AMPN_HUMAN alanyl aminopeptidase, membrane -8.87 -9.47 -8.37 32.40% CHEMBL1798008
AOFA_HUMAN monoamine oxidase A -9.79 -9.80 -10.73 33.18% CHEMBL3407586
AOFB_HUMAN monoamine oxidase B -10.99 -10.67 -10.61 32.72% CHEMBL3407581
BACE1_HUMAN beta-secretase 1 -7.54 -7.69 -8.22 35.82% CHEMBL3896157
CAH2_HUMAN carbonic anhydrase 2 -8.22 -8.33 -8.17 41.63% CHEMBL3337996
CASP1_HUMAN caspase 1 -6.86 -7.48 -7.39 30.56% CHEMBL25864
CDK5_HUMAN cyclin dependent kinase 5 -8.45 -8.75 -8.40 36.14% CHEMBL2002613
CHLE_HUMAN butyrylcholinesterase -9.47 -10.07 -10.11 36.05% CHEMBL388615
CNR1_HUMAN cannabinoid receptor 1 -9.50 -9.73 -10.58 41.06% CHEMBL560463
CNR2_HUMAN cannabinoid receptor 2 -10.64 -10.47 N/A 55.20% CHEMBL496781
COLI_HUMAN proopiomelanocortin -8.91 -8.86 -9.03 N/A N/A
COMT_HUMAN catechol-O-methyltransferase -6.71 -6.34 -6.58 32.03% CHEMBL3425739
CRP_HUMAN C-reactive protein -5.95 -6.01 N/A N/A N/A
CXCR1_HUMAN C-X-C motif chemokine receptor 1 -3.80 N/A N/A 30.83% CHEMBL3426944
CXCR4_HUMAN C-X-C motif chemokine receptor 4 -9.19 -8.49 -8.37 34.47% CHEMBL1644072
DRD2_HUMAN dopamine receptor D2 -8.10 N/A N/A 45.00% CHEMBL3912801
DRD3_HUMAN dopamine receptor D3 -9.10 N/A N/A 47.37% CHEMBL4084262
DRD4_HUMAN dopamine receptor D4 -10.66 -10.70 N/A 38.91% CHEMBL220754
EDN1_HUMAN endothelin 1 -9.52 N/A N/A N/A N/A
ESR1_HUMAN estrogen receptor 1 -9.25 -8.86 -9.05 33.71% CHEMBL240438
FABP5_HUMAN fatty acid binding protein 5 -9.56 -6.51 -6.70 27.54% CHEMBL247920
FYN_HUMAN FYN proto-oncogene, Src family tyrosine kinase -9.32 N/A N/A 35.57% CHEMBL1991078
GLRA3_HUMAN glycine receptor alpha 3 -8.86 -9.61 -9.69 25.60% CHEMBL4070615
GLRA3_HUMAN glycine receptor alpha 3 -9.93 N/A N/A 25.60% CHEMBL4070615
GRM5_HUMAN glutamate metabotropic receptor 5 -6.98 -6.62 -7.17 34.24% CHEMBL3633976
HPGDS_HUMAN hematopoietic prostaglandin D synthase -8.73 -8.26 -8.35 35.81% CHEMBL3650205
HRH1_HUMAN histamine receptor H1 -9.47 N/A N/A 46.27% CHEMBL271066
HYES_HUMAN epoxide hydrolase 2 -8.61 -8.38 -8.25 35.47% CHEMBL3677986
IKKB_HUMAN inhibitor of nuclear factor kappa B kinase subunit beta -8.70 N/A N/A 35.21% CHEMBL1807620
MDR1_HUMAN ATP binding cassette subfamily B member 1 -8.39 -8.92 N/A 36.65% CHEMBL259690
MIF_HUMAN macrophage migration inhibitory factor -5.60 -7.23 -6.47 27.38% CHEMBL3897449
MK01_HUMAN mitogen-activated protein kinase 1 -8.32 -8.47 -8.40 37.25% CHEMBL3968650
MK03_HUMAN mitogen-activated protein kinase 3 -8.42 -9.21 -8.28 30.13% CHEMBL1336
MTOR_HUMAN mechanistic target of rapamycin kinase -10.34 -10.05 -9.76 33.12% CHEMBL1091706
NEP_HUMAN membrane metalloendopeptidase -7.98 -7.67 -9.01 35.42% CHEMBL301751
NK1R_HUMAN tachykinin receptor 1 -9.08 -9.38 -8.99 48.37% CHEMBL361031
NMDE1_HUMAN glutamate ionotropic receptor NMDA type subunit 2A -9.47 -9.04 -10.30 20.19% CHEMBL284237
NMDE2_HUMAN glutamate ionotropic receptor NMDA type subunit 2B -10.81 -10.15 -10.53 41.58% CHEMBL146764
NMDZ1_HUMAN glutamate ionotropic receptor NMDA type subunit 1 -9.82 -8.25 -10.30 30.92% CHEMBL162577
NOS1_HUMAN nitric oxide synthase 1 -9.42 -9.45 -8.63 32.30% CHEMBL3217000
NOS2_HUMAN nitric oxide synthase 2 -8.42 -8.53 -6.61 31.73% CHEMBL1911986
NTRK1_HUMAN neurotrophic receptor tyrosine kinase 1 -8.81 -8.66 -8.70 37.87% CHEMBL1938736
OPRD_HUMAN opioid receptor delta 1 -8.73 -7.25 -8.08 41.07% CHEMBL199378
OPRK_HUMAN opioid receptor kappa 1 -9.90 -9.25 -9.85 41.07% CHEMBL199378
OPRM_MOUSE Mu-type opioid receptor -9.09 -8.63 N/A 33.92% CHEMBL2417568
OPRX_HUMAN opioid related nociceptin receptor 1 -8.00 -7.98 -8.20 35.00% CHEMBL3349269
P2RX3_HUMAN purinergic receptor P2X 3 -6.94 -6.20 -5.94 34.33% CHEMBL3684612
P2Y12_HUMAN purinergic receptor P2Y12 -10.22 -7.50 -9.16 31.27% CHEMBL3326906
PAR1_HUMAN coagulation factor II thrombin receptor -8.80 N/A N/A 31.34% CHEMBL3704471
PDE4B_HUMAN phosphodiesterase 4B -9.65 -9.61 -9.68 37.22% CHEMBL286291
PDE5A_HUMAN phosphodiesterase 5A -7.57 -10.12 -9.96 36.43% CHEMBL393913
PERM_HUMAN myeloperoxidase -8.23 -9.05 -8.27 27.07% CHEMBL3343353
PGH1_SHEEP Prostaglandin G/H synthase 1 -8.95 -7.28 -9.80 31.74% CHEMBL1201124
PGH2_HUMAN prostaglandin-endoperoxide synthase 2 -3.57 -7.53 -9.45 35.69% CHEMBL317321
PPAP_HUMAN acid phosphatase 3 -7.74 N/A N/A 20.00% CHEMBL507996
PPARG_HUMAN peroxisome proliferator activated receptor gamma -8.70 -9.63 -8.47 37.36% CHEMBL4069917
PRGR_HUMAN progesterone receptor -6.92 -6.26 -9.71 37.28% CHEMBL562509
PTGES_HUMAN prostaglandin E synthase -7.59 N/A N/A 60.59% CHEMBL2336496
SC6A4_HUMAN solute carrier family 6 member 4 -9.02 -10.21 -9.56 36.96% CHEMBL470849
SCN9A_HUMAN sodium voltage-gated channel alpha subunit 9 -7.99 N/A N/A 38.31% CHEMBL2296304
TLR4_HUMAN toll like receptor 4 -9.23 -8.55 -8.77 33.20% CHEMBL4068003
TNFA_HUMAN tumor necrosis factor -7.51 N/A N/A 37.60% CHEMBL142115
TRBM_HUMAN thrombomodulin -9.15 -7.50 N/A N/A N/A
TRPM4_HUMAN transient receptor potential cation channel subfamily M member 4 -8.14 -8.73 N/A N/A N/A
TRPM8_FICAL Uncharacterized protein -9.53 N/A N/A N/A N/A
TRPV1_RAT Transient receptor potential cation channel subfamily V member 1 -9.67 N/A N/A 33.84% CHEMBL3689047
TRPV2_RABIT Transient receptor potential cation channel subfamily V member 2 -7.91 -8.51 N/A N/A N/A
TRPV3_HUMAN transient receptor potential cation channel subfamily V member 3 -7.77 -7.21 N/A 43.04% CHEMBL3984832
TRXR1_HUMAN thioredoxin reductase 1 -8.00 -8.09 -6.79 N/A N/A
TRY1_HUMAN serine protease 1 -6.59 N/A N/A 38.80% CHEMBL280769