UCSF

ZINC36338736

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 44 No

Popular Name: (3S,6S,9S,12R)-6-(4-hydroxy-3-quinolyl)-3-[(1S)-1-methylpropyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyc (3S,6S,9S,12R)-6-(4-hydroxy-3-qu…

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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) 1.72 11.97 -30.11 4 11 0 158 607.752 10 ↓

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 1000 0.19 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 0.19 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.19 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 1000 0.19 Binding ≤ 10μM
Q7YY07-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 10 0.25 Binding ≤ 1μM
HDAC1_CHICK P56517 Histone Deacetylase 1, Chick 1000 0.19 Binding ≤ 1μM
HDAC2_CHICK P56519 Histone Deacetylase 2, Chick 1000 0.19 Binding ≤ 1μM
HDAC3_CHICK P56520 Histone Deacetylase 3, Chick 1000 0.19 Binding ≤ 1μM
HDAC4_CHICK P83038 Histone Deacetylase 4, Chick 1000 0.19 Binding ≤ 1μM
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 10 0.25 Binding ≤ 10μM
HDAC1_CHICK P56517 Histone Deacetylase 1, Chick 1000 0.19 Binding ≤ 10μM
HDAC2_CHICK P56519 Histone Deacetylase 2, Chick 1000 0.19 Binding ≤ 10μM
HDAC3_CHICK P56520 Histone Deacetylase 3, Chick 1000 0.19 Binding ≤ 10μM
HDAC4_CHICK P83038 Histone Deacetylase 4, Chick 1000 0.19 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
deactivation of the beta-catenin transactivating complex
Factors involved in megakaryocyte development and platelet production
formation of the beta-catenin:TCF transactivating complex
G0 and Early G1
NoRC negatively regulates rRNA expression
NOTCH1 Intracellular Domain Regulates Transcription
p75NTR negatively regulates cell cycle via SC1
repression of WNT target genes
RNA Polymerase I Transcription Initiation

Rings

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

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