UCSF

ZINC69476342

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 25th, 2011 33 Yes

Popular Name: N-[(1S)-3-[3-(trans-2-AMinocyclopropyl)phenoxy]-1-(benzylcarbaMoyl)propyl]benzaMideHydrochloride N-[(1S)-3-[3-(trans-2-AMinocyclo…

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CAS Number: 1196052-98-8

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) 3.04 9.92 -59.39 5 6 1 95 444.555 10 ↓
Hi High (pH 8-9.5) 3.04 9.59 -20.43 4 6 0 93 443.547 10 ↓

Vendor Notes

Note Type Comments Provided By
MP 139 TCI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KDM1A-1-E Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KDM1A_HUMAN O60341 Lysine-specific Histone Demethylase 1, Human 2000 0.24 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Factors involved in megakaryocyte development and platelet production
HDACs deacetylate histones
HDMs demethylate histones

Rings

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

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