UCSF

ZINC36338671

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 46 No

Popular Name: (2S)-8-(hydroxyamino)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H- (2S)-8-(hydroxyamino)-2-[[2-(5-m…

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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) 5.19 10.7 -31.43 6 10 0 148 623.754 15 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.27 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.26 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.26 Binding ≤ 10μM
HDAC4-1-E Histone Deacetylase 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 260 0.20 Binding ≤ 10μM
HDAC5-1-E Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic Eukaryotes 2500 0.17 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 45 0.22 Binding ≤ 10μM
HDAC7-2-E Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic Eukaryotes 4200 0.16 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 200 0.20 Binding ≤ 10μM
Z80139-1-O G-401 (cluster #1 Of 1), Other Other 100 0.21 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 130 0.21 Functional ≤ 10μM
Z80566-1-O U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other Other 8 0.25 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 87 0.21 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 64 0.22 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 110 0.21 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 12 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 0.8 0.28 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 4 0.26 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 1.6 0.27 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 260 0.20 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 45 0.22 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 200 0.20 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 0.8 0.28 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 4 0.26 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 1.6 0.27 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 260 0.20 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 2500 0.17 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 45 0.22 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 4200 0.16 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 200 0.20 Binding ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 110 0.21 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 87 0.21 Functional ≤ 10μM
Z80139 Z80139 G-401 100 0.21 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 64 0.22 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 12 0.24 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 130 0.21 Functional ≤ 10μM
Z80566 Z80566 U-937 (Histiocytic Lymphoma Cells) 8 0.25 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
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
HSF1 activation
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

Rings

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

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