UCSF

ZINC49244645

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2010 27 Yes

Popular Name: N-[(4-chlorophenyl)methyl]-2-[(1R,3E)-8,13-dioxo-9-oxa-12-azacyclotridec-3-en-1-yl]acetamide N-[(4-chlorophenyl)methyl]-2-[(1…

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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) 2.73 7.84 -11.49 2 6 0 85 392.883 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SHH-1-E Sonic Hedgehog Protein (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SHH_HUMAN Q15465 Sonic Hedgehog Protein, Human 10000 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class B/2 (Secretin family receptors)
Hedgehog ligand biogenesis
Hh ligand biogenesis disease
Release of Hh-Np from the secreting cell

Rings

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

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