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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 = 'BDBM50015533'   
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))		BDBM50015533
PNG
(CHEMBL3265325)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)O\N=C\c1ccc(cc1)[Si](F)(C(C)(C)C)C(C)(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)CC(SC[C@H](N)C(O)=O)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O |r|
Show InChI InChI=1S/C87H133FN20O22SSi/c1-10-54(2)73(79(118)104-66(44-56-22-26-60(109)27-23-56)80(119)107-35-17-20-68(107)78(117)102-64(19-16-32-95-84(90)91)76(115)105-67(83(123)124)46-59-50-93-53-98-59)106-74(113)55(3)100-77(116)65(45-58-49-92-52-97-58)103-75(114)63(18-13-14-31-96-85(125)130-99-48-57-24-28-61(29-25-57)132(88,86(4,5)6)87(7,8)9)101-71(111)30-36-126-38-40-128-42-43-129-41-39-127-37-33-94-70(110)21-12-11-15-34-108-72(112)47-69(81(108)120)131-51-62(89)82(121)122/h22-29,48-50,52-55,62-69,73,109H,10-21,30-47,51,89H2,1-9H3,(H,92,97)(H,93,98)(H,94,110)(H,96,125)(H,100,116)(H,101,111)(H,102,117)(H,103,114)(H,104,118)(H,105,115)(H,106,113)(H,121,122)(H,123,124)(H4,90,91,95)/b99-48+/t54-,55-,62-,63-,64-,65-,66-,67-,68-,69?,73-/m0/s1
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Article
PubMed
>1.00E+3n/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