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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 = 'BDBM50202903'   
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))		BDBM50202903
PNG
(4-amino-1-benzyl-1-[(3R)-3-[(3S,4R)-2-oxo-3-[(4S)-...)
Show SMILES NC1CC[N+](Cc2ccccc2)(CC1)C(=O)C[C@@H](N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)NCc1cccc(c1)C(F)(F)F |wU:19.21,28.31,30.38,wD:17.19,(30.85,-34.72,;31.11,-36.24,;32.55,-36.77,;32.82,-38.28,;31.63,-39.25,;32.81,-40.25,;34.26,-39.73,;35.43,-40.72,;36.86,-40.21,;37.14,-38.7,;35.96,-37.71,;34.53,-38.23,;30.2,-38.74,;29.93,-37.22,;30.86,-40.6,;31.63,-41.93,;29.32,-40.6,;28.55,-41.93,;27,-41.93,;25.91,-40.85,;25.91,-39.3,;27.24,-38.54,;27.24,-36.99,;28.57,-36.23,;28.57,-34.68,;27.24,-33.91,;25.9,-34.68,;25.9,-36.23,;24.83,-41.93,;23.28,-41.93,;22.37,-43.18,;20.91,-42.7,;20.91,-41.17,;22.37,-40.69,;22.85,-39.22,;22.85,-44.65,;21.81,-45.79,;22.29,-47.26,;23.79,-47.58,;24.83,-46.43,;24.36,-44.97,;25.91,-43.03,;25.91,-44.57,;29.32,-43.26,;28.55,-44.59,;30.86,-43.26,;31.63,-44.6,;33.18,-44.6,;33.95,-43.27,;35.49,-43.27,;36.26,-44.6,;35.49,-45.94,;33.95,-45.94,;36.26,-47.27,;37.59,-46.5,;34.92,-48.05,;37.03,-48.61,)|
Show InChI InChI=1S/C44H44F3N5O5/c45-44(46,47)34-18-10-15-32(25-34)27-49-41(54)37(26-39(53)52(23-21-35(48)22-24-52)28-31-13-6-2-7-14-31)50-36(20-19-30-11-4-1-5-12-30)40(42(50)55)51-38(29-57-43(51)56)33-16-8-3-9-17-33/h1-20,25,35-38,40H,21-24,26-29,48H2/p+1/b20-19+/t35?,36-,37-,38-,40+,52?/m1/s1
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Article
PubMed
 5.58n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair