Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'D(2) dopamine receptor' and Ligand = 'BDBM50015499'   

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
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50015499 (CHEMBL3265045) Show SMILES COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN3CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(O)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC |r| Show InChI InChI=1S/C150H216N36O44S/c1-6-56-185-57-25-34-95(185)78-162-131(210)98-68-94(74-113(229-4)130(98)230-5)33-26-67-231-114-77-122(199)186(147(114)226)58-22-10-17-39-117(194)179-128(87(2)188)145(224)177-108(71-91-31-15-9-16-32-91)141(220)173-107(70-90-29-13-8-14-30-90)140(219)172-105(72-92-40-44-96(190)45-41-92)133(212)163-79-118(195)161-80-119(196)166-112(86-187)144(223)167-99(37-23-54-159-149(154)155)132(211)164-81-120(197)165-100(36-19-21-53-158-121(198)82-181-59-61-182(83-125(204)205)63-65-184(85-127(208)209)66-64-183(62-60-181)84-126(206)207)134(213)168-102(38-24-55-160-150(156)157)135(214)175-109(75-115(152)192)143(222)176-110(76-116(153)193)142(221)174-106(69-89-27-11-7-12-28-89)139(218)169-101(35-18-20-52-151)138(217)180-129(88(3)189)146(225)171-104(49-51-124(202)203)136(215)170-103(48-50-123(200)201)137(216)178-111(148(227)228)73-93-42-46-97(191)47-43-93/h6-9,11-16,27-32,40-47,68,74,87-88,95,99-112,114,128-129,187-191H,1,10,17-26,33-39,48-67,69-73,75-86,151H2,2-5H3,(H2,152,192)(H2,153,193)(H,158,198)(H,161,195)(H,162,210)(H,163,212)(H,164,211)(H,165,197)(H,166,196)(H,167,223)(H,168,213)(H,169,218)(H,170,215)(H,171,225)(H,172,219)(H,173,220)(H,174,221)(H,175,214)(H,176,222)(H,177,224)(H,178,216)(H,179,194)(H,180,217)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,227,228)(H4,154,155,159)(H4,156,157,160)/t87-,88-,95+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,114?,128+,129+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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