UCSF

ZINC36338703

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 39 No

Popular Name: (2S)-1-methyl-N-[(1S)-7-oxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylcarbamoyl]octyl]piperidine-2-carboxami (2S)-1-methyl-N-[(1S)-7-oxo-1-[2…

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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) 4.67 15.02 -42.05 4 7 1 95 531.721 13 ↓
Hi High (pH 8-9.5) 4.67 12.8 -22.56 3 7 0 94 530.713 13 ↓

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 540 0.22 Binding ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 2500 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 540 0.22 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 2500 0.20 Binding ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 2500 0.20 Functional ≤ 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
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
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
SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription

Rings

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

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