UCSF

ZINC00003106

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 26 Yes

Popular Name: 4-(2-methoxyphenyl)-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole 4-(2-methoxyphenyl)-3-methyl-5-(…

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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) 4.95 3.3 -14.47 0 4 0 39 341.414 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A5-1-E Glycine Transporter 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.31 Binding ≤ 10μM
SC6A9-1-E Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.31 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.37 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2460 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 120 0.37 Binding ≤ 1μM
SC6A9_RAT P28572 Glycine Transporter 1, Rat 1800 0.31 Binding ≤ 10μM
SC6A5_RAT P58295 Glycine Transporter 2, Rat 1700 0.31 Binding ≤ 10μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 120 0.37 Binding ≤ 10μM
V2R_HUMAN P30518 Vasopressin V2 Receptor, Human 2460 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
G alpha (s) signalling events
Na+/Cl- dependent neurotransmitter transporters
Vasopressin regulates renal water homeostasis via Aquaporins
Vasopressin-like receptors

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

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