UCSF

ZINC34560899

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 31st, 2009 36 Yes

Popular Name: N-(2-dimethylaminoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide N-(2-dimethylaminoethyl)-3-[2-(3…

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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) 3.25 12.6 -56.17 3 10 1 104 491.572 10 ↓
Hi High (pH 8-9.5) 3.25 10.13 -19.12 2 10 0 103 490.564 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FAK1-1-E Focal Adhesion Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 38 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FAK1_HUMAN Q05397 Focal Adhesion Kinase 1, Human 38 0.29 Binding ≤ 1μM
FAK1_HUMAN Q05397 Focal Adhesion Kinase 1, Human 38 0.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Apoptotic cleavage of cellular proteins
DCC mediated attractive signaling
EPHA-mediated growth cone collapse
EPHB-mediated forward signaling
GRB2:SOS provides linkage to MAPK signaling for Integrins
Integrin alphaIIb beta3 signaling
NCAM signaling for neurite out-growth
Netrin mediated repulsion signals
p130Cas linkage to MAPK signaling for integrins
Regulation of actin dynamics for phagocytic cup formation
Signal regulatory protein (SIRP) family interactions
VEGFA-VEGFR2 Pathway

Rings

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

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