UCSF

ZINC58568675

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 33 Yes

Popular Name: (3R)-N-[2-(2-dimethylaminoethyloxy)-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-ethyl-3,4-dihydro-1H-isoqu (3R)-N-[2-(2-dimethylaminoethylo…

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) 3.11 8.97 -51.43 3 7 1 75 452.554 8 ↓
Hi High (pH 8-9.5) 3.11 6.5 -11.52 2 7 0 73 451.546 8 ↓
Lo Low (pH 4.5-6) 3.11 11.21 -103.15 4 7 2 76 453.562 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MRCKA-1-E Serine/threonine-protein Kinase MRCK-A (cluster #1 Of 1), Eukaryotic Eukaryotes 810 0.26 Binding ≤ 10μM
ROCK1-1-E Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.33 Binding ≤ 10μM
ROCK2-2-E Rho-associated Protein Kinase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 16 0.33 Binding ≤ 1μM
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 11 0.34 Binding ≤ 1μM
MRCKA_HUMAN Q5VT25 Serine/threonine-protein Kinase MRCK-A, Human 810 0.26 Binding ≤ 1μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 16 0.33 Binding ≤ 10μM
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 11 0.34 Binding ≤ 10μM
MRCKA_HUMAN Q5VT25 Serine/threonine-protein Kinase MRCK-A, Human 810 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Apoptotic cleavage of cellular proteins
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.