UCSF

ZINC13677323

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 33 No

Popular Name: 2-[(4-ethoxyphenyl)sulfonyl-(p-tolyl)amino]-N-[(2-hydroxyphenyl)methyleneamino]acetamide 2-[(4-ethoxyphenyl)sulfonyl-(p-t…

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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) 4.84 7.08 -26.49 2 8 0 108 467.547 9 ↓
Hi High (pH 8-9.5) 4.84 7.86 -76.06 1 8 -1 111 466.539 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 2), Eukaryotic Eukaryotes 60 0.31 Functional ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3215 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_HUMAN P30559 Oxytocin Receptor, Human 60 0.31 Functional ≤ 10μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 3215 0.23 Functional ≤ 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.