UCSF

ZINC00875778

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 27th, 2004 30 Yes

Popular Name: 2-(N-besyl-4-methoxy-anilino)-N-(4-chloro-2-methyl-phenyl)acetamide 2-(N-besyl-4-methoxy-anilino)-N-…

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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) 5.23 8.62 -16.03 1 6 0 76 444.94 7 ↓

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 2), Eukaryotic Eukaryotes 800 0.28 Functional ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_HUMAN P30559 Oxytocin Receptor, Human 800 0.28 Functional ≤ 10μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 70 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

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