UCSF

ZINC03782845

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 32 No

Popular Name: 4-(3-chloro-2-hydroxy-propyl)amino-1-(3-diethylamino-2-hydroxy-propyl)amino-anthracene-9,10-dione 4-(3-chloro-2-hydroxy-propyl)ami…

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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) 3.39 -5.27 -49.57 5 7 1 103 460.982 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 720 0.27 Functional ≤ 10μM
Z80433-1-O RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other Other 70 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 430 0.28 Functional ≤ 10μM
Z80433 Z80433 RPMI-8226 (Multiple Myeloma Cells) 210 0.29 Functional ≤ 10μM

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