UCSF

ZINC66074391

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 36 Yes

Popular Name: N-(cyclopropylmethyl)-2-[2-(3-fluorophenyl)-6-(3-morpholinopropoxy)-4-oxo-quinazolin-3-yl]acetamide N-(cyclopropylmethyl)-2-[2-(3-fl…

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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) 3.46 8.52 -21.88 1 8 0 86 494.567 10 ↓
Mid Mid (pH 6-8) 3.46 10.79 -56.71 2 8 1 87 495.575 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 113 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
V1BR_HUMAN P47901 Vasopressin V1b Receptor, Human 113 0.27 Binding ≤ 1μM
V1BR_HUMAN P47901 Vasopressin V1b Receptor, Human 113 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Vasopressin-like receptors

Rings

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

No pre-computed analogs available. Try a structural similarity search.