UCSF

ZINC66074316

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 23 Yes

Popular Name: 4-(1H-indazol-5-yl)-N-phenethyl-thiazol-2-amine 4-(1H-indazol-5-yl)-N-phenethyl-…

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) 3.99 8.79 -9.34 2 4 0 54 320.421 5 ↓
Lo Low (pH 4.5-6) 3.99 9.12 -35.16 3 4 1 55 321.429 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 810 0.37 Binding ≤ 10μM
ROCK2-1-E Rho-associated Protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 364 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 364 0.39 Binding ≤ 1μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 810 0.37 Binding ≤ 1μM
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 364 0.39 Binding ≤ 10μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 810 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins
EPHA-mediated growth cone collapse
EPHB-mediated forward signaling
G alpha (12/13) signalling events
Mitotic Prometaphase
Resolution of Sister Chromatid Cohesion
Sema4D induced cell migration and growth-cone collapse
Separation of Sister Chromatids
VEGFA-VEGFR2 Pathway

Rings

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

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