UCSF

ZINC38471398

Substance Information

In ZINC since Heavy atoms Benign functionality
January 25th, 2010 34 Yes

CAS Number: 347887-36-9

Other Names:

DNC009631

VA-106483

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.54 11.54 -20.33 1 7 0 73 462.594 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.23 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
V2R_HUMAN P30518 Vasopressin V2 Receptor, Human 2000 0.23 Binding ≤ 10μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 150 0.28 Functional ≤ 10μM
V2R_HUMAN P30518 Vasopressin V2 Receptor, Human 24 0.31 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (s) signalling events
Vasopressin regulates renal water homeostasis via Aquaporins
Vasopressin-like receptors

Analogs ( Draw Identity 99% 90% 80% 70% )