UCSF

ZINC40849222

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 12th, 2010 33 Yes

Popular Name: N-(6-methoxy-3-pyridyl)-1,2-dimethyl-N-[[5-(o-tolyl)-2-pyridyl]methyl]imidazole-4-sulfonamide N-(6-methoxy-3-pyridyl)-1,2-dime…

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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) 3.30 7.4 -18.8 0 8 0 90 463.563 7 ↓
Lo Low (pH 4.5-6) 3.30 7.81 -48.67 1 8 1 91 464.571 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 1), Eukaryotic Eukaryotes 9 0.34 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 63 0.31 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_HUMAN P30559 Oxytocin Receptor, Human 0.794328235 0.39 Binding ≤ 1μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 63.0957344 0.31 Binding ≤ 1μM
V1BR_HUMAN P47901 Vasopressin V1b Receptor, Human 31.6227766 0.32 Binding ≤ 1μM
OXYR_HUMAN P30559 Oxytocin Receptor, Human 0.794328235 0.39 Binding ≤ 10μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 63.0957344 0.31 Binding ≤ 10μM
V1BR_HUMAN P47901 Vasopressin V1b Receptor, Human 31.6227766 0.32 Binding ≤ 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.