In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
May 8th, 2010 | 26 | No |
Popular Name: SB 939 SB 939
Find On: PubMed — Wikipedia — Google
CAS Numbers: 929016-96-6 , [929016-96-6]
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) | 3.49 | 9.6 | -62.75 | 3 | 6 | 1 | 72 | 359.494 | 10 | ↓ |
Hi High (pH 8-9.5) | 3.49 | 7.49 | -18.21 | 2 | 6 | 0 | 70 | 358.486 | 10 | ↓ |
Lo Low (pH 4.5-6) | 3.49 | 9.9 | -112.62 | 4 | 6 | 2 | 73 | 360.502 | 10 | ↓ |
Note Type | Comments | Provided By |
---|---|---|
Target | HDAC | Selleck Chemicals |
Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
HDA10-1-E | Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 23 | 0.41 | Binding ≤ 10μM |
HDA11-1-E | Histone Deacetylase 11 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 24 | 0.41 | Binding ≤ 10μM |
HDAC1-2-E | Histone Deacetylase 1 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 77 | 0.38 | Binding ≤ 10μM |
HDAC2-1-E | Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 27 | 0.41 | Binding ≤ 10μM |
HDAC3-1-E | Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 19 | 0.42 | Binding ≤ 10μM |
HDAC4-1-E | Histone Deacetylase 4 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 16 | 0.42 | Binding ≤ 10μM |
HDAC5-1-E | Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 21 | 0.41 | Binding ≤ 10μM |
HDAC6-1-E | Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 247 | 0.36 | Binding ≤ 10μM |
HDAC7-1-E | Histone Deacetylase 7 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 104 | 0.38 | Binding ≤ 10μM |
HDAC8-1-E | Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 48 | 0.39 | Binding ≤ 10μM |
HDAC9-1-E | Histone Deacetylase 9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 24 | 0.41 | Binding ≤ 10μM |
CP2CJ-1-E | Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 5780 | 0.28 | ADME/T ≤ 10μM |
CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 2730 | 0.30 | ADME/T ≤ 10μM |
Z100405-1-O | MV4-11 (Myeloid Leukemia Cells) (cluster #1 Of 1), Other | Other | 100 | 0.38 | Functional ≤ 10μM |
Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 340 | 0.35 | Functional ≤ 10μM |
Z80415-1-O | Ramos (Burkitts Lymhoma B-cells) (cluster #1 Of 1), Other | Other | 140 | 0.37 | Functional ≤ 10μM |
Z80928-3-O | HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other | Other | 480 | 0.34 | Functional ≤ 10μM |
Z81034-6-O | A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other | Other | 480 | 0.34 | Functional ≤ 10μM |
Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
HDAC1_HUMAN | Q13547 | Histone Deacetylase 1, Human | 28 | 0.41 | Binding ≤ 1μM |
HDA10_HUMAN | Q969S8 | Histone Deacetylase 10, Human | 23 | 0.41 | Binding ≤ 1μM |
HDA11_HUMAN | Q96DB2 | Histone Deacetylase 11, Human | 24 | 0.41 | Binding ≤ 1μM |
HDAC2_HUMAN | Q92769 | Histone Deacetylase 2, Human | 27 | 0.41 | Binding ≤ 1μM |
HDAC3_HUMAN | O15379 | Histone Deacetylase 3, Human | 19 | 0.42 | Binding ≤ 1μM |
HDAC4_HUMAN | P56524 | Histone Deacetylase 4, Human | 16 | 0.42 | Binding ≤ 1μM |
HDAC5_HUMAN | Q9UQL6 | Histone Deacetylase 5, Human | 21 | 0.41 | Binding ≤ 1μM |
HDAC6_HUMAN | Q9UBN7 | Histone Deacetylase 6, Human | 247 | 0.36 | Binding ≤ 1μM |
HDAC7_HUMAN | Q8WUI4 | Histone Deacetylase 7, Human | 104 | 0.38 | Binding ≤ 1μM |
HDAC8_HUMAN | Q9BY41 | Histone Deacetylase 8, Human | 48 | 0.39 | Binding ≤ 1μM |
HDAC9_HUMAN | Q9UKV0 | Histone Deacetylase 9, Human | 24 | 0.41 | Binding ≤ 1μM |
HDAC1_HUMAN | Q13547 | Histone Deacetylase 1, Human | 28 | 0.41 | Binding ≤ 10μM |
HDA10_HUMAN | Q969S8 | Histone Deacetylase 10, Human | 23 | 0.41 | Binding ≤ 10μM |
HDA11_HUMAN | Q96DB2 | Histone Deacetylase 11, Human | 24 | 0.41 | Binding ≤ 10μM |
HDAC2_HUMAN | Q92769 | Histone Deacetylase 2, Human | 27 | 0.41 | Binding ≤ 10μM |
HDAC3_HUMAN | O15379 | Histone Deacetylase 3, Human | 19 | 0.42 | Binding ≤ 10μM |
HDAC4_HUMAN | P56524 | Histone Deacetylase 4, Human | 16 | 0.42 | Binding ≤ 10μM |
HDAC5_HUMAN | Q9UQL6 | Histone Deacetylase 5, Human | 21 | 0.41 | Binding ≤ 10μM |
HDAC6_HUMAN | Q9UBN7 | Histone Deacetylase 6, Human | 247 | 0.36 | Binding ≤ 10μM |
HDAC7_HUMAN | Q8WUI4 | Histone Deacetylase 7, Human | 104 | 0.38 | Binding ≤ 10μM |
HDAC8_HUMAN | Q9BY41 | Histone Deacetylase 8, Human | 48 | 0.39 | Binding ≤ 10μM |
HDAC9_HUMAN | Q9UKV0 | Histone Deacetylase 9, Human | 24 | 0.41 | Binding ≤ 10μM |
Z81034 | Z81034 | A2780 (Ovarian Carcinoma Cells) | 480 | 0.34 | Functional ≤ 10μM |
Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 480 | 0.34 | Functional ≤ 10μM |
Z100405 | Z100405 | MV4-11 (Myeloid Leukemia Cells) | 100 | 0.38 | Functional ≤ 10μM |
Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 340 | 0.35 | Functional ≤ 10μM |
Z80415 | Z80415 | Ramos (Burkitts Lymhoma B-cells) | 140 | 0.37 | Functional ≤ 10μM |
CP2CJ_HUMAN | P33261 | Cytochrome P450 2C19, Human | 5780 | 0.28 | ADME/T ≤ 10μM |
CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 2730 | 0.30 | ADME/T ≤ 10μM |
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 | |
CYP2E1 reactions | |
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 | |
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
Transcriptional activation of mitochondrial biogenesis | |
Transcriptional regulation of white adipocyte differentiation | |
Xenobiotics |