UCSF

ZINC13986811

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 1st, 2008 30 Yes

Popular Name: N-(2-Aminophenyl)-4-([[4-(pyridin-3-yl)pyrimidin-2-yl]amino]methyl)benzamide N-(2-Aminophenyl)-4-([[4-(pyridi…

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CAS Numbers: 726169-73-9 , 944537-89-7 , [726169-73-9]

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) 2.94 8.89 -15.21 4 7 0 106 396.454 6 ↓

Vendor Notes

Note Type Comments Provided By
Indications antileukemia KeyOrganics Bioactives
Target HDAC Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA11-1-E Histone Deacetylase 11 (cluster #1 Of 3), Eukaryotic Eukaryotes 590 0.29 Binding ≤ 10μM
HDAC1-2-E Histone Deacetylase 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 9 0.38 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 32 0.35 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 620 0.29 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 570 0.29 ADME/T ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other Other 900 0.28 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 600 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 130 0.32 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 590 0.29 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 180 0.31 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 265 0.31 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 130 0.32 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 590 0.29 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 180 0.31 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 1660 0.27 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 900 0.28 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 1000 0.28 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 570 0.29 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
BMAL1:CLOCK,NPAS2 activates circadian gene expression
Circadian Clock
Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants
Constitutive Signaling by NOTCH1 PEST Domain Mutants
deactivation of the beta-catenin transactivating complex
Downregulation of SMAD2/3:SMAD4 transcriptional activity
Factors involved in megakaryocyte development and platelet production
formation of the beta-catenin:TCF transactivating complex
G0 and Early G1
HDACs deacetylate histones
NoRC negatively regulates rRNA expression
NOTCH1 Intracellular Domain Regulates Transcription
p75NTR negatively regulates cell cycle via SC1
PPARA activates gene expression
Regulation of lipid metabolism by Peroxisome proliferator-activated receptor alp
repression of WNT target genes
REV-ERBA represses gene expression
RNA Polymerase I Transcription Initiation
RORA activates circadian gene expression
SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription
Transcriptional activation of mitochondrial biogenesis
Transcriptional regulation of white adipocyte differentiation
Xenobiotics

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

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