UCSF

ZINC66066057

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 38 No

Popular Name: (3S)-3-[4-(2-dimethylaminoethylsulfanyl)-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-methoxyethyl)chrom (3S)-3-[4-(2-dimethylaminoethyls…

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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) 3.27 9.48 -51.05 3 9 1 106 533.678 10 ↓
Hi High (pH 8-9.5) 3.27 7 -17.41 2 9 0 105 532.67 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ROCK2-1-E Rho-associated Protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 3 0.31 Binding ≤ 1μM
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 3 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
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

Rings

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

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