UCSF

ZINC45291242

Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2010 29 Yes

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) 2.97 14.9 -86.78 5 8 2 97 390.495 5
Hi High (pH 8-9.5) 2.96 13.18 -8.44 3 8 0 91 388.479 5
Hi High (pH 8-9.5) 2.97 13.64 -36.69 4 8 1 92 389.487 5
Hi High (pH 8-9.5) 2.97 14.44 -49.09 4 8 1 95 389.487 5
Lo Low (pH 4.5-6) 2.97 15.18 -165.69 6 8 3 98 391.503 5

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ROCK1-2-E Rho-associated Protein Kinase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 30 0.36 Binding ≤ 1μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 30 0.36 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
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.