UCSF

ZINC14954335

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 42 No

Popular Name: LS-193319 LS-193319

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) 3.73 6.44 -18.15 3 13 0 156 570.61 10 ↓
Mid Mid (pH 6-8) 3.73 9.83 -83.61 5 13 2 158 572.626 10 ↓
Lo Low (pH 4.5-6) 3.73 9.88 -82.4 5 13 2 158 572.626 10 ↓
Lo Low (pH 4.5-6) 3.73 10.45 -151.93 6 13 3 159 573.634 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ROCK1-1-E Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.29 Binding ≤ 10μM
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 35 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 1.8 0.29 Binding ≤ 1μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 1.8 0.29 Binding ≤ 10μM
Z102306 Z102306 Aorta 35 0.25 Functional ≤ 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.