UCSF

ZINC00538658

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 32 Yes

Popular Name: Tolvaptan Tolvaptan

Find On: PubMed — Wikipedia — Google

CAS Number: 150683-30-0

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) 4.94 -0.59 -11.63 2 5 0 69 448.95 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.24e-03 g/l DrugBank-approved
Purity 95% Fluorochem
Target Estrogen/progestogen Receptor Selleck Chemicals
Indications hyponatremia KeyOrganics Bioactives
biological_use Used to treat hyponatremia (low blood sodium levels) associated with congestive heart failure, cirrhosis, and the syndrome of inappropriate antidiuretic hormone (SIADH). IBScreen Bioactives
mechanism Vasopressin V2 receptor antagonist IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 0.79 0.40 Binding ≤ 1μM
V2R_HUMAN P30518 Vasopressin V2 Receptor, Human 0.43 0.41 Binding ≤ 1μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 0.79 0.40 Binding ≤ 10μM
V2R_HUMAN P30518 Vasopressin V2 Receptor, Human 0.43 0.41 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

Rings

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