UCSF

ZINC29552791

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 14th, 2009 33 Yes

Popular Name: (2S)-N-[(1S)-2-(butylamino)-1-(cyclohexylmethyl)-2-oxo-ethyl]-4-methyl-2-[(2-phenylacetyl)amino]pent (2S)-N-[(1S)-2-(butylamino)-1-(c…

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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) 5.24 10.55 -11.73 3 6 0 87 457.659 13 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
APH1B-1-E Gamma-secretase Subunit APH-1B (cluster #1 Of 1), Eukaryotic Eukaryotes 240 0.28 Binding ≤ 10μM
PEN2-1-E Gamma-secretase Subunit PEN-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 240 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
APH1B_HUMAN Q8WW43 Gamma-secretase Subunit APH-1B, Human 240 0.28 Binding ≤ 1μM
PEN2_HUMAN Q9NZ42 Gamma-secretase Subunit PEN-2, Human 240 0.28 Binding ≤ 1μM
APH1B_HUMAN Q8WW43 Gamma-secretase Subunit APH-1B, Human 240 0.28 Binding ≤ 10μM
PEN2_HUMAN Q9NZ42 Gamma-secretase Subunit PEN-2, Human 240 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activated NOTCH1 Transmits Signal to the Nucleus
Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants
Constitutive Signaling by NOTCH1 PEST Domain Mutants
EPH-ephrin mediated repulsion of cells
NOTCH2 Activation and Transmission of Signal to the Nucleus
NRIF signals cell death from the nucleus
Nuclear signaling by ERBB4
Regulated proteolysis of p75NTR
Signaling by NOTCH3
Signaling by NOTCH4

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