UCSF

ZINC58568639

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 37 Yes

Popular Name: (3R)-2-[2-(dimethylamino)acetyl]-N-[2-(2-dimethylaminoethyloxy)-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]- (3R)-2-[2-(dimethylamino)acetyl]…

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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) 2.09 12.06 -121.91 4 9 2 96 510.614 9 ↓
Hi High (pH 8-9.5) 2.09 7.24 -18.05 2 9 0 94 508.598 9 ↓
Hi High (pH 8-9.5) 2.09 9.61 -51.02 3 9 1 95 509.606 9 ↓
Hi High (pH 8-9.5) 2.09 9.7 -56.56 3 9 1 95 509.606 9 ↓

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 775 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 775 0.23 Binding ≤ 1μM
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 775 0.23 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.