UCSF

ZINC13677319

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 35 No

Popular Name: 2-[(4-chlorophenyl)-(4-ethoxyphenyl)sulfonyl-amino]-N-[(2-oxo-1H-pyrrolo[4,5-c]pyridin-3-ylidene)ami 2-[(4-chlorophenyl)-(4-ethoxyphe…

Find On: PubMed — Wikipedia — Google

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) 3.27 5.34 -22.91 2 10 0 134 513.963 8 ↓
Hi High (pH 8-9.5) 4.18 3.83 -54.71 1 10 -1 140 512.955 8 ↓
Mid Mid (pH 6-8) 4.18 3.48 -57.52 3 10 1 139 514.971 8 ↓
Mid Mid (pH 6-8) 4.18 3.01 -28.7 2 10 0 137 513.963 8 ↓
Mid Mid (pH 6-8) 3.73 3.59 -49.75 1 10 -1 137 512.955 8 ↓

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 64 0.29 Functional ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3610 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_HUMAN P30559 Oxytocin Receptor, Human 64 0.29 Functional ≤ 10μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 3610 0.22 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.