UCSF

ZINC13126023

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 29th, 2008 27 Yes

Popular Name: 4-[4-(2-furylmethyl)-5-[2-oxo-2-(2-thienyl)ethyl]sulfanyl-2H-1,2,4-triazol-3-ylidene]cyclohexa-2,5-d 4-[4-(2-furylmethyl)-5-[2-oxo-2-…

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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) 3.91 8.97 -14.29 1 6 0 81 397.481 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CBPB1-3-E Carboxypeptidase B (cluster #3 Of 3), Eukaryotic Eukaryotes 9100 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CBPB1_HUMAN P15086 Carboxypeptidase B, Human 9100 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

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

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