Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'D(2) dopamine receptor' and Ligand = 'BDBM50517232'   

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))	BDBM50517232 (CHEMBL4546839) Show SMILES CCCN(CCc1ccc(NC(=O)CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCCCCCNC(=O)c2nn(c(c2C)-c2ccc(Cl)cc2)-c2ccc(Cl)cc2Cl)cc1)C1CCc2c(O)cccc2C1 |r| Show InChI InChI=1S/C76H105Cl3N12O14/c1-5-40-90(61-28-29-62-57(48-61)15-14-18-67(62)94)41-33-55-19-26-60(27-20-55)88-69(96)32-31-68(95)81-38-42-102-44-47-105-51-71(98)82-39-43-103-45-46-104-50-70(97)80-34-12-8-16-64(86-53(3)92)75(100)84-37-13-9-17-65(87-54(4)93)74(99)83-35-10-6-7-11-36-85-76(101)72-52(2)73(56-21-23-58(77)24-22-56)91(89-72)66-30-25-59(78)49-63(66)79/h14-15,18-27,30,49,61,64-65,94H,5-13,16-17,28-29,31-48,50-51H2,1-4H3,(H,80,97)(H,81,95)(H,82,98)(H,83,99)(H,84,100)(H,85,101)(H,86,92)(H,87,93)(H,88,96)/t61?,64-,65-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Binding affinity to human D2R				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126644 BindingDB Entry DOI: 10.7270/Q2QV3QW7
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