UCSF

ZINC15576077

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 27th, 2008 26 Yes

Popular Name: N,N'-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine N,N'-bis[(4-methoxyphenyl)methyl…

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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) 3.50 9.32 -37.78 3 6 1 70 351.43 8 ↓
Mid Mid (pH 6-8) 3.50 8.92 -9.2 2 6 0 68 350.422 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 1500 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 1500 0.31 Functional ≤ 10μM

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

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