UCSF

ZINC28524403

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2009 39 Yes

Popular Name: 5-(3,3-dimethylbutanoylamino)-N-[4-(dimethylcarbamoyl)phenyl]-1-[(2-fluorophenyl)methyl]indole-2-car 5-(3,3-dimethylbutanoylamino)-N-…

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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) 5.16 13.44 -19.75 2 7 0 83 528.628 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ECE1-1-E Endothelin-converting Enzyme 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 210 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ECE1_HUMAN P42892 Endothelin-converting Enzyme 1, Human 210 0.24 Binding ≤ 1μM
ECE1_HUMAN P42892 Endothelin-converting Enzyme 1, Human 210 0.24 Binding ≤ 10μM

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