Found 5280 hits with Last Name = 'chan' and Initial = 't' 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 |
|---|
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50573891
(A-1282576 | A-1282576.0 | A-12825760 | ABT-493 | G...)Show SMILES CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC\C=C\C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@H](N(C2)C1=O)C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1 |r,t:17| | PDB
UniProtKB/TrEMBL
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PDB
UniChem
| PDB
Article
PubMed
| 0.0500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00554
BindingDB Entry DOI: 10.7270/Q2377DH9 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Neuropeptide Y receptor type 1
(Homo sapiens (Human)) | BDBM50409214
(CHEMBL2110365 | GR-231118)Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O Show InChI InChI=1S/C110H170N34O24/c1-9-59(7)87(111)103(165)133-73-39-41-85(149)127-55-81(99(161)139-79(53-63-27-35-67(147)36-28-63)97(159)131-71(19-13-45-125-109(119)120)93(155)137-77(49-57(3)4)95(157)129-69(17-11-43-123-107(115)116)91(153)135-75(89(113)151)51-61-23-31-65(145)32-24-61)142-102(164)84-22-16-48-144(84)106(168)74(134-104(166)88(112)60(8)10-2)40-42-86(150)128-56-82(141-101(163)83-21-15-47-143(83)105(73)167)100(162)140-80(54-64-29-37-68(148)38-30-64)98(160)132-72(20-14-46-126-110(121)122)94(156)138-78(50-58(5)6)96(158)130-70(18-12-44-124-108(117)118)92(154)136-76(90(114)152)52-62-25-33-66(146)34-26-62/h23-38,57-60,69-84,87-88,145-148H,9-22,39-56,111-112H2,1-8H3,(H2,113,151)(H2,114,152)(H,127,149)(H,128,150)(H,129,157)(H,130,158)(H,131,159)(H,132,160)(H,133,165)(H,134,166)(H,135,153)(H,136,154)(H,137,155)(H,138,156)(H,139,161)(H,140,162)(H,141,163)(H,142,164)(H4,115,116,123)(H4,117,118,124)(H4,119,120,125)(H4,121,122,126)/t59-,60-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,87-,88-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
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| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.0700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cincinnati and VA Medical Centers
Curated by ChEMBL
| Assay Description
Affinity for cloned Y1 receptor using [125I]-PYY as radioligand |
J Med Chem 44: 1479-82 (2001)
BindingDB Entry DOI: 10.7270/Q2RJ4HRJ |
More data for this
Ligand-Target Pair | |
Alpha-2C adrenergic receptor
(Homo sapiens (Human)) | BDBM81811
(CAS_123679 | L-657,743 | MK-912 | NSC_123679)Show InChI InChI=1S/C20H25N3O2/c1-21-11-8-20(22(2)19(21)24)9-12-23-10-7-15-14-5-3-4-6-17(14)25-18(15)16(23)13-20/h3-6,16H,7-13H2,1-2H3 | PDB
UniProtKB/SwissProt
antibodypedia
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PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Bioscience
Curated by PDSP Ki Database
| |
Biochem Pharmacol 55: 1035-43 (1998)
Article DOI: 10.1016/s0006-2952(97)00631-x
BindingDB Entry DOI: 10.7270/Q2T72G01 |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50037134
((+)-trans-3-Cyclopropylmethyl-2,3,4,4aalpha,5,6,7,...)Show SMILES Oc1cccc2c1O[C@H]1CCC[C@H]3CN(CC4CC4)CC[C@]213 Show InChI InChI=1S/C19H25NO2/c21-16-5-2-4-15-18(16)22-17-6-1-3-14-12-20(11-13-7-8-13)10-9-19(14,15)17/h2,4-5,13-14,17,21H,1,3,6-12H2/t14-,17-,19-/m0/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Taiwan University
Curated by ChEMBL
| Assay Description
Displacement of [125I]OXY from human mu opioid receptor expressed in CHO cells |
J Med Chem 53: 1392-6 (2010)
Article DOI: 10.1021/jm901503e
BindingDB Entry DOI: 10.7270/Q2RX9C5Z |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 4
(Homo sapiens (Human)) | BDBM50099198
(CHEMBL429531 | Tyr-Pro-Ser-Lys-Pro-Asp-Asn-Pro-Gly...)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O Show InChI InChI=1S/C190H286N54O56/c1-16-96(10)150(180(294)234-130(82-142(193)253)168(282)225-124(74-94(6)7)164(278)226-125(75-95(8)9)171(285)239-151(101(15)247)181(295)221-120(32-22-66-208-190(202)203)185(299)243-70-26-36-140(243)177(291)219-116(31-21-65-207-189(200)201)156(270)222-121(152(195)266)77-103-40-50-109(249)51-41-103)238-172(286)128(80-106-46-56-112(252)57-47-106)229-167(281)129(81-107-87-204-91-210-107)230-158(272)115(30-20-64-206-188(198)199)218-163(277)123(73-93(4)5)223-155(269)98(12)212-173(287)135(89-245)236-166(280)127(79-105-44-54-111(251)55-45-105)228-165(279)126(78-104-42-52-110(250)53-43-104)227-157(271)114(29-19-63-205-187(196)197)216-153(267)97(11)211-161(275)122(72-92(2)3)224-169(283)132(85-148(262)263)232-160(274)118(59-61-146(258)259)217-154(268)99(13)213-176(290)138-34-24-67-240(138)182(296)100(14)214-162(276)131(84-147(260)261)231-159(273)117(58-60-145(256)257)215-144(255)88-209-175(289)137-33-23-69-242(137)186(300)134(83-143(194)254)235-170(284)133(86-149(264)265)233-178(292)141-37-27-71-244(141)184(298)119(28-17-18-62-191)220-174(288)136(90-246)237-179(293)139-35-25-68-241(139)183(297)113(192)76-102-38-48-108(248)49-39-102/h38-57,87,91-101,113-141,150-151,245-252H,16-37,58-86,88-90,191-192H2,1-15H3,(H2,193,253)(H2,194,254)(H2,195,266)(H,204,210)(H,209,289)(H,211,275)(H,212,287)(H,213,290)(H,214,276)(H,215,255)(H,216,267)(H,217,268)(H,218,277)(H,219,291)(H,220,288)(H,221,295)(H,222,270)(H,223,269)(H,224,283)(H,225,282)(H,226,278)(H,227,271)(H,228,279)(H,229,281)(H,230,272)(H,231,273)(H,232,274)(H,233,292)(H,234,294)(H,235,284)(H,236,280)(H,237,293)(H,238,286)(H,239,285)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t96-,97-,98-,99-,100-,101+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,150-,151-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.0800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cincinnati and VA Medical Centers
Curated by ChEMBL
| Assay Description
Affinity for cloned Y4 receptor using [125I]-PP as radioligand |
J Med Chem 44: 1479-82 (2001)
BindingDB Entry DOI: 10.7270/Q2RJ4HRJ |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50037134
((+)-trans-3-Cyclopropylmethyl-2,3,4,4aalpha,5,6,7,...)Show SMILES Oc1cccc2c1O[C@H]1CCC[C@H]3CN(CC4CC4)CC[C@]213 Show InChI InChI=1S/C19H25NO2/c21-16-5-2-4-15-18(16)22-17-6-1-3-14-12-20(11-13-7-8-13)10-9-19(14,15)17/h2,4-5,13-14,17,21H,1,3,6-12H2/t14-,17-,19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Taiwan University
Curated by ChEMBL
| Assay Description
Displacement of [125I]OXY from human kappa opioid receptor expressed in CHO cells |
J Med Chem 53: 1392-6 (2010)
Article DOI: 10.1021/jm901503e
BindingDB Entry DOI: 10.7270/Q2RX9C5Z |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50037134
((+)-trans-3-Cyclopropylmethyl-2,3,4,4aalpha,5,6,7,...)Show SMILES Oc1cccc2c1O[C@H]1CCC[C@H]3CN(CC4CC4)CC[C@]213 Show InChI InChI=1S/C19H25NO2/c21-16-5-2-4-15-18(16)22-17-6-1-3-14-12-20(11-13-7-8-13)10-9-19(14,15)17/h2,4-5,13-14,17,21H,1,3,6-12H2/t14-,17-,19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Taiwan University
Curated by ChEMBL
| Assay Description
Displacement of [125I]OXY from human kappa opioid receptor expressed in CHO cells |
J Med Chem 53: 1392-6 (2010)
Article DOI: 10.1021/jm901503e
BindingDB Entry DOI: 10.7270/Q2RX9C5Z |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50090647
((4S,5S)-4-(3,4-Difluoro-phenyl)-5-methyl-2-oxo-oxa...)Show SMILES C[C@@H]1OC(=O)N([C@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 0.170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Synaptic Pharmaceutical Corporation
Curated by ChEMBL
| Assay Description
Binding affinity of the compound towards Alpha1A human adrenergic receptors, using [125I]-HEAT as radioligand. |
J Med Chem 43: 2775-8 (2000)
BindingDB Entry DOI: 10.7270/Q2PZ582K |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50485492
(Grazoprevir | Grazoprevir monohydrate | MK-5172 | ...)Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@H](C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nc3cc(OC)ccc3nc1CCCCC2)C(C)(C)C |r| Show InChI InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00554
BindingDB Entry DOI: 10.7270/Q2377DH9 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50573903
(CHEMBL4852970)Show SMILES [H][C@@]12C[C@]1([H])CC(C2)OC(=O)N[C@H]1CCCCC\C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C1=O)Oc1nc2ccc(OC)cc2nc1C(F)(F)F)C(=O)NS(=O)(=O)C1(C)CC1 |r,t:20| | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00554
BindingDB Entry DOI: 10.7270/Q2377DH9 |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50090647
((4S,5S)-4-(3,4-Difluoro-phenyl)-5-methyl-2-oxo-oxa...)Show SMILES C[C@@H]1OC(=O)N([C@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 0.230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Synaptic Pharmaceutical Corporation
Curated by ChEMBL
| Assay Description
Binding affinity towards Alpha1A dog adrenergic receptors, using [125I]HEAT as radioligand. |
J Med Chem 43: 2775-8 (2000)
BindingDB Entry DOI: 10.7270/Q2PZ582K |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 2
(Homo sapiens (Human)) | BDBM50099198
(CHEMBL429531 | Tyr-Pro-Ser-Lys-Pro-Asp-Asn-Pro-Gly...)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O Show InChI InChI=1S/C190H286N54O56/c1-16-96(10)150(180(294)234-130(82-142(193)253)168(282)225-124(74-94(6)7)164(278)226-125(75-95(8)9)171(285)239-151(101(15)247)181(295)221-120(32-22-66-208-190(202)203)185(299)243-70-26-36-140(243)177(291)219-116(31-21-65-207-189(200)201)156(270)222-121(152(195)266)77-103-40-50-109(249)51-41-103)238-172(286)128(80-106-46-56-112(252)57-47-106)229-167(281)129(81-107-87-204-91-210-107)230-158(272)115(30-20-64-206-188(198)199)218-163(277)123(73-93(4)5)223-155(269)98(12)212-173(287)135(89-245)236-166(280)127(79-105-44-54-111(251)55-45-105)228-165(279)126(78-104-42-52-110(250)53-43-104)227-157(271)114(29-19-63-205-187(196)197)216-153(267)97(11)211-161(275)122(72-92(2)3)224-169(283)132(85-148(262)263)232-160(274)118(59-61-146(258)259)217-154(268)99(13)213-176(290)138-34-24-67-240(138)182(296)100(14)214-162(276)131(84-147(260)261)231-159(273)117(58-60-145(256)257)215-144(255)88-209-175(289)137-33-23-69-242(137)186(300)134(83-143(194)254)235-170(284)133(86-149(264)265)233-178(292)141-37-27-71-244(141)184(298)119(28-17-18-62-191)220-174(288)136(90-246)237-179(293)139-35-25-68-241(139)183(297)113(192)76-102-38-48-108(248)49-39-102/h38-57,87,91-101,113-141,150-151,245-252H,16-37,58-86,88-90,191-192H2,1-15H3,(H2,193,253)(H2,194,254)(H2,195,266)(H,204,210)(H,209,289)(H,211,275)(H,212,287)(H,213,290)(H,214,276)(H,215,255)(H,216,267)(H,217,268)(H,218,277)(H,219,291)(H,220,288)(H,221,295)(H,222,270)(H,223,269)(H,224,283)(H,225,282)(H,226,278)(H,227,271)(H,228,279)(H,229,281)(H,230,272)(H,231,273)(H,232,274)(H,233,292)(H,234,294)(H,235,284)(H,236,280)(H,237,293)(H,238,286)(H,239,285)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t96-,97-,98-,99-,100-,101+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,150-,151-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cincinnati and VA Medical Centers
Curated by ChEMBL
| Assay Description
Affinity for cloned Y2 receptor using [125I]-PYY as radioligand |
J Med Chem 44: 1479-82 (2001)
BindingDB Entry DOI: 10.7270/Q2RJ4HRJ |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 4
(Homo sapiens (Human)) | BDBM50409214
(CHEMBL2110365 | GR-231118)Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O Show InChI InChI=1S/C110H170N34O24/c1-9-59(7)87(111)103(165)133-73-39-41-85(149)127-55-81(99(161)139-79(53-63-27-35-67(147)36-28-63)97(159)131-71(19-13-45-125-109(119)120)93(155)137-77(49-57(3)4)95(157)129-69(17-11-43-123-107(115)116)91(153)135-75(89(113)151)51-61-23-31-65(145)32-24-61)142-102(164)84-22-16-48-144(84)106(168)74(134-104(166)88(112)60(8)10-2)40-42-86(150)128-56-82(141-101(163)83-21-15-47-143(83)105(73)167)100(162)140-80(54-64-29-37-68(148)38-30-64)98(160)132-72(20-14-46-126-110(121)122)94(156)138-78(50-58(5)6)96(158)130-70(18-12-44-124-108(117)118)92(154)136-76(90(114)152)52-62-25-33-66(146)34-26-62/h23-38,57-60,69-84,87-88,145-148H,9-22,39-56,111-112H2,1-8H3,(H2,113,151)(H2,114,152)(H,127,149)(H,128,150)(H,129,157)(H,130,158)(H,131,159)(H,132,160)(H,133,165)(H,134,166)(H,135,153)(H,136,154)(H,137,155)(H,138,156)(H,139,161)(H,140,162)(H,141,163)(H,142,164)(H4,115,116,123)(H4,117,118,124)(H4,119,120,125)(H4,121,122,126)/t59-,60-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,87-,88-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.260 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cincinnati and VA Medical Centers
Curated by ChEMBL
| Assay Description
Affinity for cloned Y4 receptor using [125I]-PP as radioligand |
J Med Chem 44: 1479-82 (2001)
BindingDB Entry DOI: 10.7270/Q2RJ4HRJ |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 1
(Homo sapiens (Human)) | BDBM50099197
(CHEMBL411117 | Ile-Glu-Pro-Dpr-Tyr-Arg-Leu-Arg-Tyr...)Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H]1CCC(=O)NC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC Show InChI InChI=1S/C112H172N32O26/c1-11-61(7)89(113)103(163)133-75-41-43-87(149)127-57-83(99(159)137-79(53-63-25-33-67(145)34-26-63)97(157)131-71(19-13-45-123-109(115)116)91(151)135-77(51-59(3)4)95(155)129-73(21-15-47-125-111(119)120)93(153)139-81(107(167)169-9)55-65-29-37-69(147)38-30-65)142-102(162)86-24-18-50-144(86)106(166)76(134-104(164)90(114)62(8)12-2)42-44-88(150)128-58-84(141-101(161)85-23-17-49-143(85)105(75)165)100(160)138-80(54-64-27-35-68(146)36-28-64)98(158)132-72(20-14-46-124-110(117)118)92(152)136-78(52-60(5)6)96(156)130-74(22-16-48-126-112(121)122)94(154)140-82(108(168)170-10)56-66-31-39-70(148)40-32-66/h25-40,59-62,71-86,89-90,145-148H,11-24,41-58,113-114H2,1-10H3,(H,127,149)(H,128,150)(H,129,155)(H,130,156)(H,131,157)(H,132,158)(H,133,163)(H,134,164)(H,135,151)(H,136,152)(H,137,159)(H,138,160)(H,139,153)(H,140,154)(H,141,161)(H,142,162)(H4,115,116,123)(H4,117,118,124)(H4,119,120,125)(H4,121,122,126)/t61-,62-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-,83-,84+,85-,86-,89-,90-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cincinnati and VA Medical Centers
Curated by ChEMBL
| Assay Description
Affinity for cloned Y1 receptor using [125I]-PYY as radioligand |
J Med Chem 44: 1479-82 (2001)
BindingDB Entry DOI: 10.7270/Q2RJ4HRJ |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50573887
(CHEMBL4879085)Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OC3CCC3)nc2c1 |r,t:25| | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00554
BindingDB Entry DOI: 10.7270/Q2377DH9 |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50303852
((+)-trans-3-(2-Phenylethyl)-2,3,4,4aalpha,5,6,7,7a...)Show SMILES Oc1cccc2c1O[C@H]1CCC[C@H]3CN(CCc4ccccc4)CC[C@]213 |r| Show InChI InChI=1S/C23H27NO2/c25-20-10-5-9-19-22(20)26-21-11-4-8-18-16-24(15-13-23(18,19)21)14-12-17-6-2-1-3-7-17/h1-3,5-7,9-10,18,21,25H,4,8,11-16H2/t18-,21-,23-/m0/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Taiwan University
Curated by ChEMBL
| Assay Description
Binding affinity to human mu opioid receptor expressed in CHO cells |
J Med Chem 53: 1392-6 (2010)
Article DOI: 10.1021/jm901503e
BindingDB Entry DOI: 10.7270/Q2RX9C5Z |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50303852
((+)-trans-3-(2-Phenylethyl)-2,3,4,4aalpha,5,6,7,7a...)Show SMILES Oc1cccc2c1O[C@H]1CCC[C@H]3CN(CCc4ccccc4)CC[C@]213 |r| Show InChI InChI=1S/C23H27NO2/c25-20-10-5-9-19-22(20)26-21-11-4-8-18-16-24(15-13-23(18,19)21)14-12-17-6-2-1-3-7-17/h1-3,5-7,9-10,18,21,25H,4,8,11-16H2/t18-,21-,23-/m0/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Taiwan University
Curated by ChEMBL
| Assay Description
Displacement of [125I]OXY from human mu opioid receptor expressed in CHO cells |
J Med Chem 53: 1392-6 (2010)
Article DOI: 10.1021/jm901503e
BindingDB Entry DOI: 10.7270/Q2RX9C5Z |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Rattus norvegicus (Rat)) | BDBM50090647
((4S,5S)-4-(3,4-Difluoro-phenyl)-5-methyl-2-oxo-oxa...)Show SMILES C[C@@H]1OC(=O)N([C@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 0.360 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Synaptic Pharmaceutical Corporation
Curated by ChEMBL
| Assay Description
Binding affinity towards Alpha1A rat adrenergic receptors, using [125I]HEAT as radioligand. |
J Med Chem 43: 2775-8 (2000)
BindingDB Entry DOI: 10.7270/Q2PZ582K |
More data for this
Ligand-Target Pair | |
Alpha-2A adrenergic receptor
(Homo sapiens (Human)) | BDBM50019492
((+)2-(2-Methoxy-2,3-dihydro-benzo[1,4]dioxin-2-yl)...)Show InChI InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.360 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Bioscience
Curated by PDSP Ki Database
| |
Biochem Pharmacol 55: 1035-43 (1998)
Article DOI: 10.1016/s0006-2952(97)00631-x
BindingDB Entry DOI: 10.7270/Q2T72G01 |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 1
(Homo sapiens (Human)) | BDBM50099200
(CHEMBL410166 | Ile-Glu-Pro-Dpr-Tyr-Arg-Leu-Arg-(CH...)Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H]1CCC(=O)NC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O Show InChI InChI=1S/C110H174N34O22/c1-9-61(7)89(111)103(163)135-75-39-41-87(149)129-57-83(99(159)139-81(53-65-27-35-71(147)36-28-65)97(157)133-73(19-13-45-125-109(119)120)93(153)137-79(49-59(3)4)95(155)131-67(17-11-43-123-107(115)116)55-127-77(91(113)151)51-63-23-31-69(145)32-24-63)142-102(162)86-22-16-48-144(86)106(166)76(136-104(164)90(112)62(8)10-2)40-42-88(150)130-58-84(141-101(161)85-21-15-47-143(85)105(75)165)100(160)140-82(54-66-29-37-72(148)38-30-66)98(158)134-74(20-14-46-126-110(121)122)94(154)138-80(50-60(5)6)96(156)132-68(18-12-44-124-108(117)118)56-128-78(92(114)152)52-64-25-33-70(146)34-26-64/h23-38,59-62,67-68,73-86,89-90,127-128,145-148H,9-22,39-58,111-112H2,1-8H3,(H2,113,151)(H2,114,152)(H,129,149)(H,130,150)(H,131,155)(H,132,156)(H,133,157)(H,134,158)(H,135,163)(H,136,164)(H,137,153)(H,138,154)(H,139,159)(H,140,160)(H,141,161)(H,142,162)(H4,115,116,123)(H4,117,118,124)(H4,119,120,125)(H4,121,122,126)/t61-,62-,67-,68-,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-,83-,84+,85-,86-,89-,90-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.460 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cincinnati and VA Medical Centers
Curated by ChEMBL
| Assay Description
Affinity for cloned Y1 receptor using [125I]-PYY as radioligand |
J Med Chem 44: 1479-82 (2001)
BindingDB Entry DOI: 10.7270/Q2RJ4HRJ |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50573886
(CHEMBL4848452)Show SMILES [H][C@@]12C[C@]1([H])CC(C2)OC(=O)N[C@H]1CCCCC\C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C1=O)Oc1nc2cc(OC)ccc2nc1C)C(=O)NS(=O)(=O)C1(C)CC1 |r,t:20| | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00554
BindingDB Entry DOI: 10.7270/Q2377DH9 |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50573891
(A-1282576 | A-1282576.0 | A-12825760 | ABT-493 | G...)Show SMILES CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC\C=C\C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@H](N(C2)C1=O)C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1 |r,t:17| | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HCV GT-3a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00554
BindingDB Entry DOI: 10.7270/Q2377DH9 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Neuropeptide Y receptor type 1
(Homo sapiens (Human)) | BDBM50099198
(CHEMBL429531 | Tyr-Pro-Ser-Lys-Pro-Asp-Asn-Pro-Gly...)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O Show InChI InChI=1S/C190H286N54O56/c1-16-96(10)150(180(294)234-130(82-142(193)253)168(282)225-124(74-94(6)7)164(278)226-125(75-95(8)9)171(285)239-151(101(15)247)181(295)221-120(32-22-66-208-190(202)203)185(299)243-70-26-36-140(243)177(291)219-116(31-21-65-207-189(200)201)156(270)222-121(152(195)266)77-103-40-50-109(249)51-41-103)238-172(286)128(80-106-46-56-112(252)57-47-106)229-167(281)129(81-107-87-204-91-210-107)230-158(272)115(30-20-64-206-188(198)199)218-163(277)123(73-93(4)5)223-155(269)98(12)212-173(287)135(89-245)236-166(280)127(79-105-44-54-111(251)55-45-105)228-165(279)126(78-104-42-52-110(250)53-43-104)227-157(271)114(29-19-63-205-187(196)197)216-153(267)97(11)211-161(275)122(72-92(2)3)224-169(283)132(85-148(262)263)232-160(274)118(59-61-146(258)259)217-154(268)99(13)213-176(290)138-34-24-67-240(138)182(296)100(14)214-162(276)131(84-147(260)261)231-159(273)117(58-60-145(256)257)215-144(255)88-209-175(289)137-33-23-69-242(137)186(300)134(83-143(194)254)235-170(284)133(86-149(264)265)233-178(292)141-37-27-71-244(141)184(298)119(28-17-18-62-191)220-174(288)136(90-246)237-179(293)139-35-25-68-241(139)183(297)113(192)76-102-38-48-108(248)49-39-102/h38-57,87,91-101,113-141,150-151,245-252H,16-37,58-86,88-90,191-192H2,1-15H3,(H2,193,253)(H2,194,254)(H2,195,266)(H,204,210)(H,209,289)(H,211,275)(H,212,287)(H,213,290)(H,214,276)(H,215,255)(H,216,267)(H,217,268)(H,218,277)(H,219,291)(H,220,288)(H,221,295)(H,222,270)(H,223,269)(H,224,283)(H,225,282)(H,226,278)(H,227,271)(H,228,279)(H,229,281)(H,230,272)(H,231,273)(H,232,274)(H,233,292)(H,234,294)(H,235,284)(H,236,280)(H,237,293)(H,238,286)(H,239,285)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t96-,97-,98-,99-,100-,101+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,150-,151-/m0/s1 | PDB
Reactome pathway
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| PubMed
| 0.520 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cincinnati and VA Medical Centers
Curated by ChEMBL
| Assay Description
Affinity for cloned Y1 receptor using [125I]-PYY as radioligand |
J Med Chem 44: 1479-82 (2001)
BindingDB Entry DOI: 10.7270/Q2RJ4HRJ |
More data for this
Ligand-Target Pair | |
Alpha-2C adrenergic receptor
(Homo sapiens (Human)) | BDBM50013515
((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...)Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r| Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1 | PDB
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| 0.550 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Bioscience
Curated by PDSP Ki Database
| |
Biochem Pharmacol 55: 1035-43 (1998)
Article DOI: 10.1016/s0006-2952(97)00631-x
BindingDB Entry DOI: 10.7270/Q2T72G01 |
More data for this
Ligand-Target Pair | |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Homo sapiens (Human)) | BDBM50362037
(CHEMBL1939916)Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOC(CO)C3)c2c1 Show InChI InChI=1S/C19H24N4O3/c1-11-6-13(25-3)7-15-16(9-23-4-5-26-14(8-23)10-24)17-12(2)21-22-19(17)20-18(11)15/h6-7,14,24H,4-5,8-10H2,1-3H3,(H,20,21,22) | PDB
MMDB
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| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay |
Bioorg Med Chem Lett 22: 235-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.11.023
BindingDB Entry DOI: 10.7270/Q2862GWC |
More data for this
Ligand-Target Pair | |
Aurora kinase A
(Homo sapiens (Human)) | BDBM13534
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1 Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29) | PDB
MMDB
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Article
PubMed
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Health Research Institutes
Curated by ChEMBL
| Assay Description
Inhibition of Aurora A kinase |
Bioorg Med Chem Lett 18: 1623-7 (2008)
Article DOI: 10.1016/j.bmcl.2008.01.068
BindingDB Entry DOI: 10.7270/Q261115V |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Vasopressin V1b receptor
(Homo sapiens (Human)) | BDBM50299343
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r| Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1 | UniProtKB/SwissProt
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| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter |
Bioorg Med Chem Lett 19: 6018-22 (2009)
Article DOI: 10.1016/j.bmcl.2009.09.050
BindingDB Entry DOI: 10.7270/Q2J9679W |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50573919
(CHEMBL4854503)Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OC3CC(F)(F)C3)nc2c1 |r,t:25| | PDB
UniProtKB/TrEMBL
GoogleScholar
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| PC cid
PC sid
UniChem
| Article
PubMed
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00554
BindingDB Entry DOI: 10.7270/Q2377DH9 |
More data for this
Ligand-Target Pair | |
Alpha-2A adrenergic receptor
(MOUSE) | BDBM50019492
((+)2-(2-Methoxy-2,3-dihydro-benzo[1,4]dioxin-2-yl)...)Show InChI InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14) | PDB
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| 0.620 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Bioscience
Curated by PDSP Ki Database
| |
Biochem Pharmacol 55: 1035-43 (1998)
Article DOI: 10.1016/s0006-2952(97)00631-x
BindingDB Entry DOI: 10.7270/Q2T72G01 |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50303848
((+)-trans-3-Methyl-2,3,4,4aalpha,5,6,7,7aalpha-oct...)Show SMILES CN1CC[C@]23[C@H](CCC[C@H]2C1)Oc1c3cccc1O |r| Show InChI InChI=1S/C16H21NO2/c1-17-9-8-16-11(10-17)4-2-7-14(16)19-15-12(16)5-3-6-13(15)18/h3,5-6,11,14,18H,2,4,7-10H2,1H3/t11-,14-,16-/m0/s1 | PDB
NCI pathway
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PubMed
| 0.650 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Taiwan University
Curated by ChEMBL
| Assay Description
Displacement of [125I]OXY from human mu opioid receptor expressed in CHO cells |
J Med Chem 53: 1392-6 (2010)
Article DOI: 10.1021/jm901503e
BindingDB Entry DOI: 10.7270/Q2RX9C5Z |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50303848
((+)-trans-3-Methyl-2,3,4,4aalpha,5,6,7,7aalpha-oct...)Show SMILES CN1CC[C@]23[C@H](CCC[C@H]2C1)Oc1c3cccc1O |r| Show InChI InChI=1S/C16H21NO2/c1-17-9-8-16-11(10-17)4-2-7-14(16)19-15-12(16)5-3-6-13(15)18/h3,5-6,11,14,18H,2,4,7-10H2,1H3/t11-,14-,16-/m0/s1 | PDB
NCI pathway
Reactome pathway
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UniProtKB/SwissProt
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| CHEMBL
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PubMed
| 0.650 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Taiwan University
Curated by ChEMBL
| Assay Description
Binding affinity to human mu opioid receptor expressed in CHO cells |
J Med Chem 53: 1392-6 (2010)
Article DOI: 10.1021/jm901503e
BindingDB Entry DOI: 10.7270/Q2RX9C5Z |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50573914
(CHEMBL4875061)Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OCC3(C)CC3)nc2c1 |r,t:25| | PDB
UniProtKB/TrEMBL
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| PC cid
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| Article
PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00554
BindingDB Entry DOI: 10.7270/Q2377DH9 |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50573915
(CHEMBL4864092)Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)O[C@@H](C)C(F)(F)F)nc2c1 |r,t:25| | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00554
BindingDB Entry DOI: 10.7270/Q2377DH9 |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Rattus norvegicus (rat)) | BDBM22170
((2S)-1-(4-{2-[bis(4-fluorophenyl)methoxy]ethyl}pip...)Show SMILES O[C@H](CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Cc1ccccc1 |r| Show InChI InChI=1S/C28H32F2N2O2/c29-25-10-6-23(7-11-25)28(24-8-12-26(30)13-9-24)34-19-18-31-14-16-32(17-15-31)21-27(33)20-22-4-2-1-3-5-22/h1-13,27-28,33H,14-21H2/t27-/m0/s1 | Reactome pathway
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| 0.75 | -48.4 | n/a | n/a | n/a | n/a | n/a | 7.4 | 4 |
National Taiwan University
| Assay Description
The assay was initiated by the addition of membranes to binding buffer containing test compound, blocker, and radioligand. The samples were incubated... |
J Med Chem 51: 2795-806 (2008)
Article DOI: 10.1021/jm701270n
BindingDB Entry DOI: 10.7270/Q2B27SK6 |
More data for this
Ligand-Target Pair | |
Alpha-2C adrenergic receptor
(Homo sapiens (Human)) | BDBM50019492
((+)2-(2-Methoxy-2,3-dihydro-benzo[1,4]dioxin-2-yl)...)Show InChI InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14) | PDB
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| 0.790 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Bioscience
Curated by PDSP Ki Database
| |
Biochem Pharmacol 55: 1035-43 (1998)
Article DOI: 10.1016/s0006-2952(97)00631-x
BindingDB Entry DOI: 10.7270/Q2T72G01 |
More data for this
Ligand-Target Pair | |
Neuraminidase
(Influenza A virus (strain A/Brevig Mission/1/1918 ...) | BDBM5024
((-)-(1S,2S,3R,4R)-3-[(1S)-1-(Acetylamino)-2-ethylb...)Show SMILES [H][C@](NC(C)=O)(C(CC)CC)[C@@H]1[C@H](O)[C@H](C[C@H]1N=C(N)N)C(O)=O |r| Show InChI InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1 | PDB
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| 0.830 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Victoria
Curated by ChEMBL
| Assay Description
Inhibition of Influenza A virus (A/Brevig Mission/1/1918(H1N1)) recombinant soluble neuraminidase using 2'-4(methylumbelliferyl)-alpha-D-N-acetylneur... |
Bioorg Med Chem Lett 21: 7137-41 (2011)
Article DOI: 10.1016/j.bmcl.2011.09.076
BindingDB Entry DOI: 10.7270/Q2WW7J4Q |
More data for this
Ligand-Target Pair | |
Alpha-2A adrenergic receptor
(Homo sapiens (Human)) | BDBM81811
(CAS_123679 | L-657,743 | MK-912 | NSC_123679)Show InChI InChI=1S/C20H25N3O2/c1-21-11-8-20(22(2)19(21)24)9-12-23-10-7-15-14-5-3-4-6-17(14)25-18(15)16(23)13-20/h3-6,16H,7-13H2,1-2H3 | PDB
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| 0.850 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Bioscience
Curated by PDSP Ki Database
| |
Biochem Pharmacol 55: 1035-43 (1998)
Article DOI: 10.1016/s0006-2952(97)00631-x
BindingDB Entry DOI: 10.7270/Q2T72G01 |
More data for this
Ligand-Target Pair | |
Alpha-2B adrenergic receptor
(Homo sapiens (Human)) | BDBM81811
(CAS_123679 | L-657,743 | MK-912 | NSC_123679)Show InChI InChI=1S/C20H25N3O2/c1-21-11-8-20(22(2)19(21)24)9-12-23-10-7-15-14-5-3-4-6-17(14)25-18(15)16(23)13-20/h3-6,16H,7-13H2,1-2H3 | PDB
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| 0.890 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Bioscience
Curated by PDSP Ki Database
| |
Biochem Pharmacol 55: 1035-43 (1998)
Article DOI: 10.1016/s0006-2952(97)00631-x
BindingDB Entry DOI: 10.7270/Q2T72G01 |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Rattus norvegicus (rat)) | BDBM22199
(1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-[(2E)-3-...)Show SMILES Fc1ccc(cc1)C(OCCN1CCN(C\C=C\c2ccccc2)CC1)c1ccc(F)cc1 Show InChI InChI=1S/C28H30F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-15,28H,16-22H2/b7-4+ | Reactome pathway
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| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Taiwan University
| Assay Description
The assay was initiated by the addition of membranes to binding buffer containing test compound, blocker, and radioligand. The samples were incubated... |
J Med Chem 51: 2795-806 (2008)
Article DOI: 10.1021/jm701270n
BindingDB Entry DOI: 10.7270/Q2B27SK6 |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50573884
(CHEMBL4863541)Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OC3CCCCC3)nc2c1 |r,t:25| | PDB
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| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00554
BindingDB Entry DOI: 10.7270/Q2377DH9 |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50573902
(CHEMBL4860811)Show SMILES COc1ccc2nc(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OC3(C)CCCC3)c(nc2c1)C(F)(F)F |r,t:23| | PDB
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| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00554
BindingDB Entry DOI: 10.7270/Q2377DH9 |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50573881
(CHEMBL4848772)Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OCC3(CC3)C(F)(F)F)nc2c1 |r,t:25| | PDB
UniProtKB/TrEMBL
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UniChem
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| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00554
BindingDB Entry DOI: 10.7270/Q2377DH9 |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50000788
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r| Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1 | PDB
NCI pathway
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Article
PubMed
| 0.980 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Taiwan University
Curated by ChEMBL
| Assay Description
Binding affinity to human mu opioid receptor expressed in CHO cells |
J Med Chem 53: 1392-6 (2010)
Article DOI: 10.1021/jm901503e
BindingDB Entry DOI: 10.7270/Q2RX9C5Z |
More data for this
Ligand-Target Pair | |
Vasopressin V1b receptor
(RAT) | BDBM50299343
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r| Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1 | UniProtKB/SwissProt
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Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter |
Bioorg Med Chem Lett 19: 6018-22 (2009)
Article DOI: 10.1016/j.bmcl.2009.09.050
BindingDB Entry DOI: 10.7270/Q2J9679W |
More data for this
Ligand-Target Pair | |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Homo sapiens (Human)) | BDBM50362035
(CHEMBL1939914)Show InChI InChI=1S/C18H22N4O2/c1-11-8-13(23-3)9-14-15(10-22-4-6-24-7-5-22)16-12(2)20-21-18(16)19-17(11)14/h8-9H,4-7,10H2,1-3H3,(H,19,20,21) | PDB
MMDB
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay |
Bioorg Med Chem Lett 22: 235-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.11.023
BindingDB Entry DOI: 10.7270/Q2862GWC |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Homo sapiens (Human)) | BDBM50362047
(CHEMBL1940057)Show SMILES COCCOc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCCOCC3)c2c1 Show InChI InChI=1S/C21H28N4O3/c1-14-11-16(28-10-9-26-3)12-17-18(13-25-5-4-7-27-8-6-25)19-15(2)23-24-21(19)22-20(14)17/h11-12H,4-10,13H2,1-3H3,(H,22,23,24) | PDB
MMDB
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay |
Bioorg Med Chem Lett 22: 235-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.11.023
BindingDB Entry DOI: 10.7270/Q2862GWC |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50573883
(CHEMBL4863232)Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OC3CCCC3)nc2c1 |r,t:25| | PDB
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| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00554
BindingDB Entry DOI: 10.7270/Q2377DH9 |
More data for this
Ligand-Target Pair | |
Genome polyprotein/Non-structural protein 4A
(Hepatitis C virus) | BDBM50573880
(CHEMBL4847539)Show SMILES COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)O[C@H](C)C(F)(F)F)nc2c1 |r,t:25| | PDB
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| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate addition |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00554
BindingDB Entry DOI: 10.7270/Q2377DH9 |
More data for this
Ligand-Target Pair | |
Alpha-2A adrenergic receptor
(Homo sapiens (Human)) | BDBM50013515
((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...)Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r| Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1 | PDB
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| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Bioscience
Curated by PDSP Ki Database
| |
Biochem Pharmacol 55: 1035-43 (1998)
Article DOI: 10.1016/s0006-2952(97)00631-x
BindingDB Entry DOI: 10.7270/Q2T72G01 |
More data for this
Ligand-Target Pair | |
Alpha-2B adrenergic receptor
(Homo sapiens (Human)) | BDBM50013515
((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...)Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r| Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1 | PDB
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| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Bioscience
Curated by PDSP Ki Database
| |
Biochem Pharmacol 55: 1035-43 (1998)
Article DOI: 10.1016/s0006-2952(97)00631-x
BindingDB Entry DOI: 10.7270/Q2T72G01 |
More data for this
Ligand-Target Pair | |
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