UCSF

ZINC13802398

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 24 No

Popular Name: (2R)-N-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-2-[(1S)-2-(hydroxyamino)-1-methoxy-2-oxo-ethyl] (2R)-N-[(1S)-2,2-dimethyl-1-(met…

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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) 1.00 2.59 -16.15 4 8 0 117 345.44 9 ↓
Hi High (pH 8-9.5) 1.00 3.8 -58.29 3 8 -1 120 344.432 9 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5917090 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA17-1-E ADAM17 (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
ADA17-1-E ADAM17 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA17_HUMAN P78536 ADAM17, Human 1.5 0.51 Binding ≤ 1μM
ADA17_HUMAN P78536 ADAM17, Human 1.5 0.51 Binding ≤ 10μM
ADA17_HUMAN P78536 ADAM17, Human 5000 0.31 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activated NOTCH1 Transmits Signal to the Nucleus
Collagen degradation
Constitutive Signaling by NOTCH1 HD Domain Mutants
Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants
Constitutive Signaling by NOTCH1 PEST Domain Mutants
Constitutive Signaling by NOTCH1 t(7;9)(NOTCH1:M1580_K2555) Translocation Mutant
Growth hormone receptor signaling
Nuclear signaling by ERBB4
Regulated proteolysis of p75NTR
Release of Hh-Np from the secreting cell
Signaling by EGFR
TNF signaling

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