UCSF

ZINC28251675

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 25th, 2009 34 Yes

Popular Name: N,N'-bis(9H-fluoren-2-ylmethyl)butane-1,4-diamine N,N'-bis(9H-fluoren-2-ylmethyl)b…

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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) 6.97 18.08 -121.54 4 2 2 33 446.638 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 1850 0.24 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 6600 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 6600 0.21 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 1850 0.24 Functional ≤ 10μM

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