UCSF

ZINC45373881

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide 3-[[(4-carbamoylphenyl)carbamoyl…

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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) 2.06 3.37 -24.41 6 8 0 125 443.507 6 ↓
Mid Mid (pH 6-8) 2.06 4.74 -66.45 7 8 1 130 444.515 6 ↓

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 3000 0.23 Binding ≤ 10μM
KPCE-1-E Protein Kinase C Epsilon (cluster #1 Of 5), Eukaryotic Eukaryotes 3000 0.23 Binding ≤ 10μM
PKN2-1-E Protein Kinase N2 (cluster #1 Of 1), Eukaryotic Eukaryotes 770 0.26 Binding ≤ 10μM
ROCK2-2-E Rho-associated Protein Kinase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKN2_HUMAN Q16513 Protein Kinase N2, Human 770 0.26 Binding ≤ 1μM
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 4 0.36 Binding ≤ 1μM
KGP1_HUMAN Q13976 CGMP-dependent Protein Kinase 1 Beta, Human 3000 0.23 Binding ≤ 10μM
KPCE_HUMAN Q02156 Protein Kinase C Epsilon, Human 3000 0.23 Binding ≤ 10μM
PKN2_HUMAN Q16513 Protein Kinase N2, Human 770 0.26 Binding ≤ 10μM
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 4 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Ca2+ pathway
DAG and IP3 signaling
Effects of PIP2 hydrolysis
EPHA-mediated growth cone collapse
EPHB-mediated forward signaling
G alpha (12/13) signalling events
G alpha (z) signalling events
Role of phospholipids in phagocytosis
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.