UCSF

ZINC00022706

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 22 Yes

Popular Name: H-1152 H-1152

Find On: PubMed — Wikipedia — Google

CAS Numbers: 451462-58-1 , 451462-58-1; 871543-07-6 , 871543-07-6

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) 1.64 4.88 -54.88 2 5 1 67 320.438 2 ↓
Hi High (pH 8-9.5) 1.64 3.67 -14.03 1 5 0 62 319.43 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.32e-01 g/l DrugBank-experimental

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 0.52 Binding ≤ 10μM
ROCK1-2-E Rho-associated Protein Kinase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 30 0.48 Binding ≤ 10μM
ROCK2-1-E Rho-associated Protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.50 Binding ≤ 10μM
Z80344-1-O NT2 (Teratocarcinoma Cells) (cluster #1 Of 1), Other Other 2500 0.36 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 0.48 Binding ≤ 1μM
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 12 0.50 Binding ≤ 1μM
Z80344 Z80344 NT2 (Teratocarcinoma Cells) 2500 0.36 Binding ≤ 10μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 30 0.48 Binding ≤ 10μM
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 12 0.50 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% )