UCSF

ZINC58569285

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 31 Yes

Popular Name: (3S)-6-chloro-N-[2-(2-dimethylaminoethyloxy)-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoli (3S)-6-chloro-N-[2-(2-dimethylam…

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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) 3.05 7.62 -49.09 4 7 1 83 440.955 7 ↓
Hi High (pH 8-9.5) 3.05 5.1 -11.95 3 7 0 82 439.947 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ROCK2-2-E Rho-associated Protein Kinase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 85 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 23 0.34 Binding ≤ 1μM
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 23 0.34 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.