UCSF

ZINC30731089

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 2nd, 2009 26 Yes

Popular Name: N,N-Didesmethyltamoxifen N,N-Didesmethyltamoxifen

Find On: PubMed — Wikipedia — Google

CAS Number: 80234-20-4

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) 4.84 11.83 -44.83 3 2 1 37 344.478 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 2600 0.30 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 2600 0.30 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Xenobiotics

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