UCSF

ZINC23357893

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 30th, 2008 36 No

Popular Name: 7-[(2,4-dichloro-5-methoxy-phenyl)amino]-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridyl]thieno[2,3- 7-[(2,4-dichloro-5-methoxy-pheny…

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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) 5.40 10.31 -44.6 2 7 1 79 540.5 6 ↓
Mid Mid (pH 6-8) 5.40 10.19 -49.45 2 7 1 79 540.5 6 ↓
Mid Mid (pH 6-8) 5.40 7.84 -10.43 1 7 0 77 539.492 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 13 0.31 Binding ≤ 10μM
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.35 Functional ≤ 10μM
ABL2-1-E Tyrosine-protein Kinase ABL2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.35 Functional ≤ 10μM
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.22 Functional ≤ 10μM
MP2K1-2-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1600 0.23 Functional ≤ 10μM
RAF1-2-E Serine/threonine-protein Kinase RAF (cluster #2 Of 2), Eukaryotic Eukaryotes 1600 0.23 Functional ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 1), Eukaryotic Eukaryotes 420 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 13 0.31 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 13 0.31 Binding ≤ 10μM
MP2K1_HUMAN Q02750 Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human 1600 0.23 Functional ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 2000 0.22 Functional ≤ 10μM
RAF1_HUMAN P04049 Serine/threonine-protein Kinase RAF, Human 1600 0.23 Functional ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 1.3 0.35 Functional ≤ 10μM
ABL2_HUMAN P42684 Tyrosine-protein Kinase ABL2, Human 1.3 0.35 Functional ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 420 0.25 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CDO in myogenesis
Constitutive PI3K/AKT Signaling in Cancer
CREB phosphorylation through the activation of Ras
EGFR downregulation
EGFR interacts with phospholipase C-gamma
EGFR Transactivation by Gastrin
ERK1 activation
Factors involved in megakaryocyte development and platelet production
GAB1 signalosome
GP1b-IX-V activation signalling
GRB2 events in EGFR signaling
GRB2 events in ERBB2 signaling
Interleukin-1 signaling
MEK activation
PI3K events in ERBB2 signaling
PIP3 activates AKT signaling
PLCG1 events in ERBB2 signaling
RAF activation
RAF phosphorylates MEK
Rap1 signalling
Regulation of actin dynamics for phagocytic cup formation
Role of Abl in Robo-Slit signaling
SHC1 events in EGFR signaling
SHC1 events in ERBB2 signaling
Signal transduction by L1
Signaling by constitutively active EGFR
Signaling by EGFR
Signaling by ERBB2
Signaling by ERBB4
Signaling by FGFR
Stimuli-sensing channels
Uptake and function of anthrax toxins

Rings

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

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