UCSF

ZINC45350151

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 29th, 2010 14 Yes

Popular Name: 1H-Benzimidazole-2-carboxylic acid, 6-cyano- 1H-Benzimidazole-2-carboxylic ac…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1207725-95-8 , N/A

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) 0.84 4.3 -45.17 1 5 -1 93 186.15 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PIN1-1-E Peptidyl-prolyl Cis-trans Isomerase NIMA-interacting 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PIN1_HUMAN Q13526 Peptidyl-prolyl Cis-trans Isomerase NIMA-interacting 1, Human 10000 0.50 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ISG15 antiviral mechanism
Negative regulators of RIG-I/MDA5 signaling

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

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