UCSF

ZINC17198574

Substance Information

In ZINC since Heavy atoms Benign functionality
September 17th, 2008 25 Yes

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) 6.85 12.97 -55.61 1 3 -1 60 341.471 13

Vendor Notes

Note Type Comments Provided By
SOLUBILITY Store in the Freezer Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EP300-1-E Histone Acetyltransferase P300 (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.30 Binding ≤ 10μM
G3PG-1-E Glyceraldehyde-3-phosphate Dehydrogenase, Glycosomal (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.29 Binding ≤ 10μM
KAT5-1-E Histone Acetyltransferase KAT5 (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
G3PG_TRYCR P22513 Glyceraldehyde-3-phosphate Dehydrogenase, Glycosomal, Trycr 2000 0.32 Binding ≤ 10μM
KAT5_HUMAN Q92993 Histone Acetyltransferase KAT5, Human 9000 0.28 Binding ≤ 10μM
EP300_HUMAN Q09472 Histone Acetyltransferase P300, Human 5000 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Attenuation phase
BMAL1:CLOCK,NPAS2 activates circadian gene expression
Circadian Clock
Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants
Constitutive Signaling by NOTCH1 PEST Domain Mutants
Factors involved in megakaryocyte development and platelet production
formation of the beta-catenin:TCF transactivating complex
HATs acetylate histones
LRR FLII-interacting protein 1 (LRRFIP1) activates type I IFN production
NOTCH1 Intracellular Domain Regulates Transcription
NOTCH2 intracellular domain regulates transcription
Polo-like kinase mediated events
PPARA activates gene expression
Pre-NOTCH Transcription and Translation
Regulation of gene expression by Hypoxia-inducible Factor
REV-ERBA represses gene expression
RORA activates circadian gene expression
TRAF3-dependent IRF activation pathway
TRAF6 mediated IRF7 activation
Transcriptional regulation of white adipocyte differentiation

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