UCSF

ZINC58568625

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 32 Yes

Popular Name: (3S)-N-[2-(2-dimethylaminoethyloxy)-4-(1H-pyrazol-4-yl)phenyl]-8-methoxy-1,2,3,4-tetrahydroisoquinol (3S)-N-[2-(2-dimethylaminoethylo…

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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) 2.41 6.47 -51.39 4 8 1 93 436.536 8 ↓
Hi High (pH 8-9.5) 2.41 3.95 -13.12 3 8 0 92 435.528 8 ↓
Lo Low (pH 4.5-6) 2.41 7.81 -100.27 5 8 2 97 437.544 8 ↓

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 261 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 261 0.29 Binding ≤ 1μM
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 261 0.29 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.