Found 42 hits Enz. Inhib. hit(s) with all data for entry = 50016455 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50595097
(CHEMBL5170337)Show SMILES COC[C@H]1CCCN1c1cc(Nc2ccccn2)nc(n1)-n1cccn1 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens) | BDBM50092173
(CHEMBL325710 | N*6*,N*6*-Dipropyl-6,7-dihydro-5H-1...)Show InChI InChI=1S/C16H23N3S/c1-3-5-19(6-4-2)13-7-11-9-14-15(10-12(11)8-13)20-16(17)18-14/h9-10,13H,3-8H2,1-2H3,(H2,17,18) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50123627
((S)-6-Dipropylamino-5,6,7,8-tetrahydro-naphthalene...)Show InChI InChI=1S/C16H25NO2/c1-3-9-17(10-4-2)13-6-7-14-12(11-13)5-8-15(18)16(14)19/h5,8,13,18-19H,3-4,6-7,9-11H2,1-2H3/t13-/m0/s1 | PDB
Reactome pathway
KEGG
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| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50048466
(2-(furan-2-yl)-7-phenethyl-7H-pyrazolo[4,3-e][1,2,...)Show InChI InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
D(1A) dopamine receptor
(Homo sapiens (Human)) | BDBM50123627
((S)-6-Dipropylamino-5,6,7,8-tetrahydro-naphthalene...)Show InChI InChI=1S/C16H25NO2/c1-3-9-17(10-4-2)13-6-7-14-12(11-13)5-8-15(18)16(14)19/h5,8,13,18-19H,3-4,6-7,9-11H2,1-2H3/t13-/m0/s1 | PDB
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| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50152240
(CHEMBL184309 | N*5*-{2-[4-(2,4-Difluoro-phenyl)-pi...)Show SMILES CN(CCN1CCN(CC1)c1ccc(F)cc1F)c1nc(N)n2nc(nc2n1)-c1ccco1 Show InChI InChI=1S/C21H23F2N9O/c1-29(6-7-30-8-10-31(11-9-30)16-5-4-14(22)13-15(16)23)20-26-19(24)32-21(27-20)25-18(28-32)17-3-2-12-33-17/h2-5,12-13H,6-11H2,1H3,(H2,24,25,26,27,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM50499055
(CHEMBL3735985)Show SMILES Cc1ccc(o1)-c1cc(nc(N)n1)-c1cccc(c1)C(=O)N1CCCCC1 Show InChI InChI=1S/C21H22N4O2/c1-14-8-9-19(27-14)18-13-17(23-21(22)24-18)15-6-5-7-16(12-15)20(26)25-10-3-2-4-11-25/h5-9,12-13H,2-4,10-11H2,1H3,(H2,22,23,24) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50499055
(CHEMBL3735985)Show SMILES Cc1ccc(o1)-c1cc(nc(N)n1)-c1cccc(c1)C(=O)N1CCCCC1 Show InChI InChI=1S/C21H22N4O2/c1-14-8-9-19(27-14)18-13-17(23-21(22)24-18)15-6-5-7-16(12-15)20(26)25-10-3-2-4-11-25/h5-9,12-13H,2-4,10-11H2,1H3,(H2,22,23,24) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 9.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50152215
(7N-[1-(2-chloro-4-pyridylmethyl)-(2R)-tetrahydro-1...)Show SMILES Nc1nc(NC[C@H]2CCCN2Cc2ccnc(Cl)c2)nc2nc(nn12)-c1ccco1 Show InChI InChI=1S/C19H20ClN9O/c20-15-9-12(5-6-22-15)11-28-7-1-3-13(28)10-23-18-25-17(21)29-19(26-18)24-16(27-29)14-4-2-8-30-14/h2,4-6,8-9,13H,1,3,7,10-11H2,(H3,21,23,24,25,26,27)/t13-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50011294
(A2A | Ro-4494351 | Ro-4494351-002 | Ro-4494351000 ...)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12 Show InChI InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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B.MOAD
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antibodypedia
GoogleScholar
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| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50092173
(CHEMBL325710 | N*6*,N*6*-Dipropyl-6,7-dihydro-5H-1...)Show InChI InChI=1S/C16H23N3S/c1-3-5-19(6-4-2)13-7-11-9-14-15(10-12(11)8-13)20-16(17)18-14/h9-10,13H,3-8H2,1-2H3,(H2,17,18) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50594647
(CHEMBL5182020)Show SMILES Cc1cccc(Nc2nc(NCCCO)nc3n(ncc23)-c2ccccc2)c1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 54 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50377446
((S,R)-MEFLOQUINE)Show SMILES O[C@@H]([C@@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| Purchase
KEGG
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 61 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50156628
((R)-2-furan-2-yl-7-(hexahydropyrrolo[1,2-a]pyrazin...)Show SMILES Nc1nc(cc2nc(nn12)-c1ccco1)N1CCN2CCC[C@@H]2C1 |r| Show InChI InChI=1S/C16H19N7O/c17-16-19-13(22-7-6-21-5-1-3-11(21)10-22)9-14-18-15(20-23(14)16)12-4-2-8-24-12/h2,4,8-9,11H,1,3,5-7,10H2,(H2,17,19)/t11-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 63 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50151188
(5-(4-((5-chloro-1-methyl-3-(trifluoromethyl)-1H-py...)Show SMILES Cn1nc(c(CN2CCN(CC2)c2nc(N)n3nc(nc3n2)-c2ccco2)c1Cl)C(F)(F)F Show InChI InChI=1S/C18H18ClF3N10O/c1-29-13(19)10(12(27-29)18(20,21)22)9-30-4-6-31(7-5-30)16-25-15(23)32-17(26-16)24-14(28-32)11-3-2-8-33-11/h2-3,8H,4-7,9H2,1H3,(H2,23,24,25,26,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50048466
(2-(furan-2-yl)-7-phenethyl-7H-pyrazolo[4,3-e][1,2,...)Show InChI InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22) | PDB
Reactome pathway
KEGG
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antibodypedia
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| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 121 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM50152215
(7N-[1-(2-chloro-4-pyridylmethyl)-(2R)-tetrahydro-1...)Show SMILES Nc1nc(NC[C@H]2CCCN2Cc2ccnc(Cl)c2)nc2nc(nn12)-c1ccco1 Show InChI InChI=1S/C19H20ClN9O/c20-15-9-12(5-6-22-15)11-28-7-1-3-13(28)10-23-18-25-17(21)29-19(26-18)24-16(27-29)14-4-2-8-30-14/h2,4-6,8-9,13H,1,3,7,10-11H2,(H3,21,23,24,25,26,27)/t13-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >250 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50377446
((S,R)-MEFLOQUINE)Show SMILES O[C@@H]([C@@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m0/s1 | PDB
Reactome pathway
KEGG
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DrugBank
antibodypedia
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| Purchase
KEGG
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PC sid
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UniChem
Similars
| Article
PubMed
| 255 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50594647
(CHEMBL5182020)Show SMILES Cc1cccc(Nc2nc(NCCCO)nc3n(ncc23)-c2ccccc2)c1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| >540 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50152240
(CHEMBL184309 | N*5*-{2-[4-(2,4-Difluoro-phenyl)-pi...)Show SMILES CN(CCN1CCN(CC1)c1ccc(F)cc1F)c1nc(N)n2nc(nc2n1)-c1ccco1 Show InChI InChI=1S/C21H23F2N9O/c1-29(6-7-30-8-10-31(11-9-30)16-5-4-14(22)13-15(16)23)20-26-19(24)32-21(27-20)25-18(28-32)17-3-2-12-33-17/h2-5,12-13H,6-11H2,1H3,(H2,24,25,26,27,28) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 820 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50156628
((R)-2-furan-2-yl-7-(hexahydropyrrolo[1,2-a]pyrazin...)Show SMILES Nc1nc(cc2nc(nn12)-c1ccco1)N1CCN2CCC[C@@H]2C1 |r| Show InChI InChI=1S/C16H19N7O/c17-16-19-13(22-7-6-21-5-1-3-11(21)10-22)9-14-18-15(20-23(14)16)12-4-2-8-24-12/h2,4,8-9,11H,1,3,5-7,10H2,(H2,17,19)/t11-/m1/s1 | PDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50011294
(A2A | Ro-4494351 | Ro-4494351-002 | Ro-4494351000 ...)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12 Show InChI InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24) | PDB
Reactome pathway
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| Purchase
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PC cid
PC sid
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UniChem
| Article
PubMed
| 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50133184
(6-Dipropylamino-3,4,5,6,7,8-hexahydro-2H-naphthale...)Show InChI InChI=1S/C16H28N2O/c1-3-10-18(11-4-2)14-8-9-15-13(12-14)6-5-7-16(15)17-19/h13-14H,3-12H2,1-2H3 | PDB
Reactome pathway
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UniChem
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PubMed
| 2.23E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50151188
(5-(4-((5-chloro-1-methyl-3-(trifluoromethyl)-1H-py...)Show SMILES Cn1nc(c(CN2CCN(CC2)c2nc(N)n3nc(nc3n2)-c2ccco2)c1Cl)C(F)(F)F Show InChI InChI=1S/C18H18ClF3N10O/c1-29-13(19)10(12(27-29)18(20,21)22)9-30-4-6-31(7-5-30)16-25-15(23)32-17(26-16)24-14(28-32)11-3-2-8-33-11/h2-3,8H,4-7,9H2,1H3,(H2,23,24,25,26,28) | PDB
Reactome pathway
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PubMed
| 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
Amine oxidase [flavin-containing] B
(Homo sapiens (Human)) | BDBM50595099
(CHEMBL5171059)Show SMILES C\C(=N/NC(=O)c1cc(on1)-c1ccccc1)c1ccc(C)cc1 | PDB
UniProtKB/SwissProt
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| PC cid
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| n/a | n/a | 5.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
Amine oxidase [flavin-containing] B
(Homo sapiens (Human)) | BDBM50595100
(CHEMBL5198727)Show SMILES COc1ccc(cc1OC)C(\C)=N\NC(=O)c1cc(on1)-c1ccccc1 | PDB
UniProtKB/SwissProt
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| PC cid
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| n/a | n/a | 5.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
Amine oxidase [flavin-containing] B
(Homo sapiens (Human)) | BDBM50595101
(CHEMBL5175916) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
Voltage-gated T-type calcium channel
(Homo sapiens (Human)) | BDBM55409
(2-phenoxy-N-(5-tetralin-6-yl-1,3,4-oxadiazol-2-yl)...)Show InChI InChI=1S/C20H19N3O3/c24-18(13-25-17-8-2-1-3-9-17)21-20-23-22-19(26-20)16-11-10-14-6-4-5-7-15(14)12-16/h1-3,8-12H,4-7,13H2,(H,21,23,24) | PDB
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| Article
PubMed
| n/a | n/a | 2.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
Amine oxidase [flavin-containing] B
(Homo sapiens (Human)) | BDBM50595102
(CHEMBL5189120) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.24E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 4
(Homo sapiens (Human)) | BDBM186216
(US9163015, 2)Show InChI InChI=1S/C12H8ClFN4/c13-8-6-7(3-4-9(8)14)16-12-11-10(17-18-12)2-1-5-15-11/h1-6H,(H2,16,17,18) | PDB
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MCE
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| n/a | n/a | n/a | n/a | 68 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50595103
(CHEMBL5181007)Show SMILES CCCN(CCN1CCN(CC1)c1ccnc2c(O)cccc12)[C@H]1CCc2nc(N)sc2C1 |r| | PDB
Reactome pathway
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| PC cid
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| n/a | n/a | n/a | n/a | 4.5 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens) | BDBM50595103
(CHEMBL5181007)Show SMILES CCCN(CCN1CCN(CC1)c1ccnc2c(O)cccc12)[C@H]1CCc2nc(N)sc2C1 |r| | PDB
KEGG
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| PC cid
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| n/a | n/a | n/a | n/a | 1.60 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50595104
(CHEMBL5192367)Show SMILES CCCN(CCN1CCN(CC1)c1ccc2c(c1)[nH]c1ccccc21)[C@H]1CCc2c(O)cccc2C1 |r| | PDB
Reactome pathway
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| PC cid
PC sid
UniChem
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PubMed
| n/a | n/a | n/a | n/a | 0.230 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens) | BDBM50595104
(CHEMBL5192367)Show SMILES CCCN(CCN1CCN(CC1)c1ccc2c(c1)[nH]c1ccccc21)[C@H]1CCc2c(O)cccc2C1 |r| | PDB
KEGG
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| PC cid
PC sid
UniChem
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PubMed
| n/a | n/a | n/a | n/a | 0.870 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50595098
(CHEMBL5189785)Show SMILES CCCN(CCN1CCN(CC1)c1ccc(nc1)-c1ccccn1)[C@H]1CCc2nc(N)sc2C1 |r| | PDB
Reactome pathway
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| n/a | n/a | n/a | n/a | 52 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50273936
((S)-7-((2-(4-phenylpiperazin-1-yl)ethyl)(propyl)am...)Show SMILES CCCN(CCN1CCN(CC1)c1ccccc1)[C@H]1CCc2ccc(O)cc2C1 |r| Show InChI InChI=1S/C25H35N3O/c1-2-12-27(24-10-8-21-9-11-25(29)20-22(21)19-24)16-13-26-14-17-28(18-15-26)23-6-4-3-5-7-23/h3-7,9,11,20,24,29H,2,8,10,12-19H2,1H3/t24-/m0/s1 | PDB
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| n/a | n/a | n/a | n/a | 10 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 4
(Homo sapiens (Human)) | BDBM50293743
(CHEMBL556667 | N-(3-chlorophenyl)picolinamide | ci...)Show InChI InChI=1S/C12H9ClN2O/c13-9-4-3-5-10(8-9)15-12(16)11-6-1-2-7-14-11/h1-8H,(H,15,16) | PDB
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| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
D(1A) dopamine receptor
(Homo sapiens (Human)) | BDBM50535447
(CHEMBL4453318)Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)c(=O)[nH]c(=O)n1C |(48.67,-21.36,;48.68,-22.9,;47.35,-23.68,;47.35,-25.22,;46.01,-25.99,;46.01,-27.53,;47.34,-28.29,;47.35,-29.83,;46.01,-30.61,;44.67,-29.83,;43.21,-30.31,;42.3,-29.07,;43.2,-27.83,;44.67,-28.3,;48.68,-25.99,;50.02,-25.22,;50.01,-23.67,;51.34,-22.89,;51.33,-21.36,;49.99,-20.59,;52.67,-20.58,;52.67,-19.04,;54,-21.35,;54,-22.89,;55.33,-23.66,;52.67,-23.66,;52.68,-25.2,)| Show InChI InChI=1S/C20H17N3O4/c1-11-10-13(27-19-15-7-9-26-16(15)6-8-21-19)4-5-14(11)17-12(2)18(24)22-20(25)23(17)3/h4-10H,1-3H3,(H,22,24,25) | PDB
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| PDB
Article
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| n/a | n/a | n/a | n/a | 0.300 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
D(1A) dopamine receptor
(Homo sapiens (Human)) | BDBM50535448
(CHEMBL4469983)Show SMILES Cc1n[nH]c(=O)c(C)c1-c1ccc(Oc2nccc3occc23)cc1F |(54.06,-8.22,;54.05,-6.68,;55.38,-5.9,;55.37,-4.36,;54.02,-3.6,;54.01,-2.06,;52.7,-4.38,;51.36,-3.62,;52.71,-5.91,;51.39,-6.69,;50.04,-5.93,;48.71,-6.71,;48.73,-8.24,;47.4,-9.01,;47.41,-10.55,;48.74,-11.32,;48.75,-12.87,;47.41,-13.64,;46.07,-12.87,;44.61,-13.34,;43.7,-12.1,;44.61,-10.85,;46.08,-11.33,;50.06,-9.01,;51.39,-8.23,;52.73,-9,)| Show InChI InChI=1S/C19H14FN3O3/c1-10-17(11(2)22-23-18(10)24)13-4-3-12(9-15(13)20)26-19-14-6-8-25-16(14)5-7-21-19/h3-9H,1-2H3,(H,23,24) | PDB
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| n/a | n/a | n/a | n/a | 20 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens) | BDBM50595098
(CHEMBL5189785)Show SMILES CCCN(CCN1CCN(CC1)c1ccc(nc1)-c1ccccn1)[C@H]1CCc2nc(N)sc2C1 |r| | PDB
KEGG
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| n/a | n/a | n/a | n/a | 101 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens) | BDBM50273936
((S)-7-((2-(4-phenylpiperazin-1-yl)ethyl)(propyl)am...)Show SMILES CCCN(CCN1CCN(CC1)c1ccccc1)[C@H]1CCc2ccc(O)cc2C1 |r| Show InChI InChI=1S/C25H35N3O/c1-2-12-27(24-10-8-21-9-11-25(29)20-22(21)19-24)16-13-26-14-17-28(18-15-26)23-6-4-3-5-7-23/h3-7,9,11,20,24,29H,2,8,10,12-19H2,1H3/t24-/m0/s1 | PDB
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| n/a | n/a | n/a | n/a | 2.90 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
D(1A) dopamine receptor
(Homo sapiens (Human)) | BDBM50465940
(CHEMBL4282096)Show InChI InChI=1S/C17H13N3O2/c1-20-15(6-10-19-20)12-2-4-13(5-3-12)22-17-14-8-11-21-16(14)7-9-18-17/h2-11H,1H3 | PDB
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| PC cid
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| n/a | n/a | n/a | n/a | 2.52E+3 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378
BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this
Ligand-Target Pair | |
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