UCSF

ZINC13475067

Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 31 No

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) 3.07 7.33 -19.51 4 7 0 108 425.529 13
Hi High (pH 8-9.5) 3.07 8.54 -60.68 3 7 -1 110 424.521 13

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
B1WBY8-1-E Histone Deacetylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 460 0.29 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 460 0.29 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 460 0.29 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 460 0.29 Binding ≤ 10μM
HDAC7-3-E Histone Deacetylase 7 (cluster #3 Of 3), Eukaryotic Eukaryotes 460 0.29 Binding ≤ 10μM
Q5RJZ2-1-E Histone Deacetylase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 460 0.29 Binding ≤ 10μM
Q94F81-1-E Histone Deacetylase HD2 (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.33 Binding ≤ 10μM
Q99P97-1-E Histone Deacetylase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 460 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_RAT Q4QQW4 Histone Deacetylase 1, Rat 460 0.29 Binding ≤ 1μM
B1WBY8_RAT B1WBY8 Histone Deacetylase 2, Rat 460 0.29 Binding ≤ 1μM
HDAC3_RAT Q6P6W3 Histone Deacetylase 3, Rat 460 0.29 Binding ≤ 1μM
HDAC4_RAT Q99P99 Histone Deacetylase 4, Rat 460 0.29 Binding ≤ 1μM
Q5RJZ2_RAT Q5RJZ2 Histone Deacetylase 5, Rat 460 0.29 Binding ≤ 1μM
Q99P97_RAT Q99P97 Histone Deacetylase 6, Rat 460 0.29 Binding ≤ 1μM
HDAC7_RAT Q99P96 Histone Deacetylase 7, Rat 460 0.29 Binding ≤ 1μM
Q94F81_MAIZE Q94F81 Histone Deacetylase HD2, Maize 140 0.31 Binding ≤ 1μM
HDAC1_RAT Q4QQW4 Histone Deacetylase 1, Rat 460 0.29 Binding ≤ 10μM
B1WBY8_RAT B1WBY8 Histone Deacetylase 2, Rat 460 0.29 Binding ≤ 10μM
HDAC3_RAT Q6P6W3 Histone Deacetylase 3, Rat 460 0.29 Binding ≤ 10μM
HDAC4_RAT Q99P99 Histone Deacetylase 4, Rat 460 0.29 Binding ≤ 10μM
Q5RJZ2_RAT Q5RJZ2 Histone Deacetylase 5, Rat 460 0.29 Binding ≤ 10μM
Q99P97_RAT Q99P97 Histone Deacetylase 6, Rat 460 0.29 Binding ≤ 10μM
HDAC7_RAT Q99P96 Histone Deacetylase 7, Rat 460 0.29 Binding ≤ 10μM
Q94F81_MAIZE Q94F81 Histone Deacetylase HD2, Maize 140 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants
Constitutive Signaling by NOTCH1 PEST Domain Mutants
Factors involved in megakaryocyte development and platelet production
HDACs deacetylate histones
NoRC negatively regulates rRNA expression
NOTCH1 Intracellular Domain Regulates Transcription
p75NTR negatively regulates cell cycle via SC1
RNA Polymerase I Transcription Initiation

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