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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'D(2) dopamine receptor' and Ligand = 'BDBM50015498'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM50015498
PNG
(CHEMBL3265044)
Show SMILES COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N3CCC[C@H]3C(O)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC |r|
Show InChI InChI=1S/C85H143N23O19S2/c1-9-39-106-40-19-23-53(106)49-96-72(113)54-46-52(47-64(126-6)71(54)127-7)22-21-43-129-65-48-69(112)108(82(65)123)41-16-10-11-29-68(111)105-70(51(4)5)80(121)102-60(31-33-67(89)110)78(119)100-57(26-17-37-94-84(90)91)74(115)97-55(24-12-14-35-86)73(114)99-58(27-18-38-95-85(92)93)75(116)101-59(30-32-66(88)109)77(118)98-56(25-13-15-36-87)76(117)104-62(45-50(2)3)79(120)103-61(34-44-128-8)81(122)107-42-20-28-63(107)83(124)125/h9,46-47,50-51,53,55-63,65,70H,1,10-45,48-49,86-87H2,2-8H3,(H2,88,109)(H2,89,110)(H,96,113)(H,97,115)(H,98,118)(H,99,114)(H,100,119)(H,101,116)(H,102,121)(H,103,120)(H,104,117)(H,105,111)(H,124,125)(H4,90,91,94)(H4,92,93,95)/t53-,55-,56-,57-,58-,59-,60-,61-,62-,63-,65?,70-/m0/s1
PDB

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Similars
Article
PubMed
 13n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells

J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair