UCSF

ZINC36338827

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 38 No

Popular Name: 3-(4-chlorophenyl)-1-methyl-1-[[5-[7-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazo 3-(4-chlorophenyl)-1-methyl-1-[[…

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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) 5.27 13.53 -46.7 3 7 1 69 548.136 6 ↓
Hi High (pH 8-9.5) 5.27 11.15 -14.97 2 7 0 67 547.128 6 ↓
Mid Mid (pH 6-8) 5.27 13.4 -52.59 3 7 1 69 548.136 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 36 0.27 Binding ≤ 10μM
VGFR1-1-E Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 64 0.27 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 21 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 36 0.27 Binding ≤ 1μM
VGFR1_HUMAN P17948 Vascular Endothelial Growth Factor Receptor 1, Human 64 0.27 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 21 0.28 Binding ≤ 1μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 36 0.27 Binding ≤ 10μM
VGFR1_HUMAN P17948 Vascular Endothelial Growth Factor Receptor 1, Human 64 0.27 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 21 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Constitutive PI3K/AKT Signaling in Cancer
EPHA-mediated growth cone collapse
Integrin cell surface interactions
Neurophilin interactions with VEGF and VEGFR
PIP3 activates AKT signaling
Regulation of KIT signaling
Signaling by SCF-KIT
VEGF binds to VEGFR leading to receptor dimerization
VEGFA-VEGFR2 Pathway
VEGFR2 mediated cell proliferation

Rings

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

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