UCSF

ZINC45390920

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 29th, 2010 33 Yes

Popular Name: 3,4-dimethoxy-N-[[3-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenyl]methyl]benzamide 3,4-dimethoxy-N-[[3-(1,2,3,4-tet…

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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) 2.57 6.57 -19.54 3 7 0 89 445.519 7 ↓
Mid Mid (pH 6-8) 2.57 7.94 -62.53 4 7 1 93 446.527 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KGP1-1-E CGMP-dependent Protein Kinase 1 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 5600 0.22 Binding ≤ 10μM
ROCK2-2-E Rho-associated Protein Kinase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 33 0.32 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 6400 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 33 0.32 Binding ≤ 1μM
KGP1_HUMAN Q13976 CGMP-dependent Protein Kinase 1 Beta, Human 5600 0.22 Binding ≤ 10μM
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 33 0.32 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 6400 0.22 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Ca2+ pathway
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

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

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