UCSF

ZINC06850788

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 27th, 2006 24 Yes

Popular Name: N,N'-bis[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine N,N'-bis[(4-chlorophenyl)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) 4.75 11.76 -38.41 3 4 1 51 360.268 6 ↓
Mid Mid (pH 6-8) 4.75 11.36 -6.83 2 4 0 50 359.26 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 9800 0.29 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 2000 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 9800 0.29 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 2000 0.33 Functional ≤ 10μM

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

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