UCSF

ZINC34321506

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 23rd, 2009 18 Yes

Popular Name: 4-(1-cyclopropylbenzimidazol-2-yl)-1,2,5-oxadiazol-3-amine 4-(1-cyclopropylbenzimidazol-2-y…

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) 1.92 5.74 -7.69 2 6 0 83 241.254 2 ↓
Lo Low (pH 4.5-6) 1.92 5.47 -29.19 3 6 1 84 242.262 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KS6B1-1-E Ribosomal Protein S6 Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 95 0.55 Binding ≤ 10μM
ROCK1-1-E Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 450 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 450 0.49 Binding ≤ 1μM
KS6B1_HUMAN P23443 Ribosomal Protein S6 Kinase 1, Human 95 0.55 Binding ≤ 1μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 450 0.49 Binding ≤ 10μM
KS6B1_HUMAN P23443 Ribosomal Protein S6 Kinase 1, Human 95 0.55 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Apoptotic cleavage of cellular proteins
EPHA-mediated growth cone collapse
EPHB-mediated forward signaling
G alpha (12/13) signalling events
S6K1 signalling
S6K1-mediated signalling
Sema4D induced cell migration and growth-cone collapse
VEGFA-VEGFR2 Pathway

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

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