UCSF

ZINC28257157

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 25th, 2009 28 Yes

Popular Name: N,N'-bis(4-quinolylmethyl)butane-1,4-diamine N,N'-bis(4-quinolylmethyl)butane…

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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) 3.69 10.4 -133.82 4 4 2 59 372.516 9 ↓
Hi High (pH 8-9.5) 3.69 9 -58.23 3 4 1 54 371.508 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 8400 0.25 Functional ≤ 10μM
Z81252-10-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #10 Of 11), Other Other 9400 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 9400 0.25 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 8400 0.25 Functional ≤ 10μM

Rings

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