UCSF

ZINC64549047

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 31 No

Popular Name: (5R)-5-[2-(1H-benzimidazol-5-yl)ethynyl]-5-[(6-methoxy-1-oxo-isoindolin-2-yl)methyl]imidazolidine-2, (5R)-5-[2-(1H-benzimidazol-5-yl)…

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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) 0.96 4.89 -22.9 3 9 0 116 415.409 3 ↓
Mid Mid (pH 6-8) 1.15 2.26 -59.17 2 9 -1 123 414.401 3 ↓
Lo Low (pH 4.5-6) 0.96 5.38 -48.01 4 9 1 118 416.417 3 ↓

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 1 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA17_HUMAN P78536 ADAM17, Human 0.6 0.42 Binding ≤ 1μM
ADA17_HUMAN P78536 ADAM17, Human 0.6 0.42 Binding ≤ 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

Rings

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

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