Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'D(2) dopamine receptor' and Ligand = 'BDBM50015495'   

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))	BDBM50015495 (CHEMBL3265041) Show SMILES COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CO)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N3CCC[C@H]3C(O)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC |r| Show InChI InChI=1S/C101H140N22O21S2/c1-8-37-118-38-17-24-64(118)55-108-87(128)67-46-60(47-80(143-5)86(67)144-6)23-22-44-146-81-51-83(127)123(99(81)140)39-15-9-10-34-82(126)116-85(59(4)125)94(135)113-73(50-63-54-104-57-109-63)90(131)111-71(29-16-36-105-101(102)103)95(136)121-42-20-32-78(121)98(139)120-41-19-30-76(120)91(132)110-70(35-45-145-7)88(129)112-72(48-61-52-106-68-27-13-11-25-65(61)68)89(130)115-75(56-124)97(138)119-40-18-31-77(119)92(133)117-84(58(2)3)93(134)114-74(96(137)122-43-21-33-79(122)100(141)142)49-62-53-107-69-28-14-12-26-66(62)69/h8,11-14,25-28,46-47,52-54,57-59,64,70-79,81,84-85,106-107,124-125H,1,9-10,15-24,29-45,48-51,55-56H2,2-7H3,(H,104,109)(H,108,128)(H,110,132)(H,111,131)(H,112,129)(H,113,135)(H,114,134)(H,115,130)(H,116,126)(H,117,133)(H,141,142)(H4,102,103,105)/t59-,64+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,81?,84+,85+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	27	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
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