UCSF

ZINC27316413

Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 40 No

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) 2.96 10.46 -51.16 2 8 1 105 594.864 9
Hi High (pH 8-9.5) 2.96 8.15 -25.4 1 8 0 104 593.856 9

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXYR-1-E Oxytocin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.29 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 530 0.22 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 530 0.22 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 4.9 0.29 Binding ≤ 1μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 530 0.22 Binding ≤ 1μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 530 0.22 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 4.9 0.29 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 530 0.22 Binding ≤ 10μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 530 0.22 Binding ≤ 10μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 1300 0.21 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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