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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Vasopressin V1a receptor' and Ligand = 'BDBM316333'   
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
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM316333
PNG
(US9617226, Example 14 | cis-2-[2-(3-Chlorophenyl)-...)
Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2CCCC(C2)C#N)C1)-c1cccc(Cl)c1 |r,wD:18.19,20.22,(,-7.7,;-1.33,-6.93,;-2.67,-7.7,;-1.33,-5.39,;,-4.62,;1.33,-5.39,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;2.67,-4.62,;8,-3.08,;9.49,-2.68,;9.89,-4.17,;11.22,-4.94,;11.22,-6.48,;9.89,-7.25,;9.89,-8.79,;11.22,-9.56,;12.56,-8.79,;12.56,-7.25,;13.89,-9.56,;15.22,-10.33,;8.4,-4.57,;;-1.33,-.77,;-2.67,,;-2.67,1.54,;-1.33,2.31,;-1.33,3.85,;,1.54,)|
Show InChI InChI=1S/C30H34ClN5O2/c1-19(2)33-28(37)18-36-29(23-6-3-7-25(31)13-23)34-27-9-8-22(14-26(27)30(36)38)24-11-21(12-24)17-35-10-4-5-20(15-32)16-35/h3,6-9,13-14,19-21,24H,4-5,10-12,16-18H2,1-2H3,(H,33,37)/t20?,21-,24+
PDB

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem
US Patent
 5.5n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG

US Patent


Assay Description
The binding assay was carried out by the method based on that of Tahara et al. (Tahara A et al., Brit. J. Pharmacol. 125, 1463-1470 (1998)).The incub...

US Patent US9617226 (2017)


BindingDB Entry DOI: 10.7270/Q2639RTS
More data for this
Ligand-Target Pair