Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Vasopressin V1a receptor' and Ligand = 'BDBM50342035'   

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
Vasopressin V1a receptor (Homo sapiens (Human))	BDBM50342035 (CHEMBL1765670 | triethylamine hemi(2-((2S)-2-((2S)...) Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)c1ccc(c(c1)C([O-])=O)-c1c2ccc(N)c(c2oc2c(c(=[NH2+])ccc12)S([O-])(=O)=O)S([O-])(=O)=O)C(=O)NCC(O)=O |r,wU:19.20,4.3,55.59,wD:8.8,41.43,59.62,37.51,(14.23,7.82,;14.23,6.28,;15.57,5.51,;12.88,5.51,;12.88,3.97,;11.55,3.19,;10.21,3.97,;10.21,5.51,;8.88,3.19,;8.88,1.65,;10.21,.87,;11.55,1.65,;12.88,.87,;12.88,-.67,;11.55,-1.45,;10.21,-.67,;7.53,3.97,;6.2,3.19,;6.2,1.65,;4.86,3.97,;4.86,5.51,;6.2,6.28,;7.53,5.51,;8.88,6.28,;8.88,7.82,;10.21,8.62,;7.53,8.62,;6.2,7.82,;3.52,3.19,;2.19,2.42,;.86,3.19,;2.19,.88,;3.66,.42,;.86,-1.06,;12.23,-4.85,;22.09,-.55,;20.94,.9,;20.91,2.44,;19.57,3.19,;18.24,3.97,;18.24,5.51,;16.9,3.19,;16.82,1.65,;18.12,.81,;19.49,1.51,;18.04,-.73,;15.57,3.97,;14.23,3.19,;14.23,1.65,;22.24,3.23,;22.22,4.76,;23.59,2.47,;24.05,4.06,;25.71,4.12,;26.27,2.57,;24.92,1.83,;24.97,.32,;23.63,-.41,;26.27,-.48,;26.23,-2.01,;24.89,-2.73,;24.85,-4.26,;23.51,-4.98,;23.47,-6.51,;22.13,-7.24,;20.77,-6.51,;20.73,-4.97,;19.46,-7.32,;19.5,-8.86,;18.19,-9.66,;16.83,-8.92,;16.79,-7.39,;18.1,-6.59,;15.98,-6.09,;16.72,-4.73,;14.44,-6.13,;15.52,-9.73,;15.56,-11.27,;16.92,-11.99,;16.96,-13.53,;15.64,-14.34,;15.68,-15.88,;14.29,-13.61,;14.24,-12.07,;12.88,-11.34,;12.85,-9.79,;11.5,-9.07,;11.45,-7.53,;10.1,-6.8,;12.77,-6.72,;14.12,-7.46,;14.16,-8.99,;10.19,-9.88,;8.83,-9.15,;9.46,-11.23,;11,-11.19,;12.98,-14.42,;11.62,-13.69,;12.25,-15.78,;13.79,-15.73,;27.53,-2.8,;28.87,-2.08,;27.49,-4.33,;28.79,-5.13,;28.75,-6.65,;30.05,-7.45,;27.41,-7.38,)| Show InChI InChI=1S/C68H78N12O23S4/c1-33(2)25-45-61(88)77-48(29-52(71)83)64(91)79-49(31-104-105-32-51(82)66(93)78-47(27-35-13-16-37(81)17-14-35)63(90)76-46(62(89)75-45)26-34-9-4-3-5-10-34)67(94)80-24-8-12-50(80)65(92)74-44(60(87)73-30-53(84)85)11-6-7-23-72-59(86)36-15-18-38(41(28-36)68(95)96)54-39-19-21-42(69)57(106(97,98)99)55(39)103-56-40(54)20-22-43(70)58(56)107(100,101)102/h3-5,9-10,13-22,28,33,44-51,69,81-82H,6-8,11-12,23-27,29-32,70H2,1-2H3,(H2,71,83)(H,72,86)(H,73,87)(H,74,92)(H,75,89)(H,76,90)(H,77,88)(H,78,93)(H,79,91)(H,84,85)(H,95,96)(H,97,98,99)(H,100,101,102)/p-2/t44-,45-,46-,47-,48-,49-,50-,51?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.53E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Displacement of [3H]AVP from human vasopressin V1a receptor expressed CHO cells after 60 mins				J Med Chem 54: 2864-77 (2011) Article DOI: 10.1021/jm1016208 BindingDB Entry DOI: 10.7270/Q23B60GJ
					More data for this Ligand-Target Pair