UCSF

ZINC04214836

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 21 No

Popular Name: Amonafide Amonafide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 618863-54-0 , 69408-81-7 , [69408-81-7]

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) 1.11 -0.46 -34.53 3 5 1 69 284.339 3 ↓

Vendor Notes

Note Type Comments Provided By
Target Topoisomerase Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103203-1-O A375 (cluster #1 Of 3), Other Other 7510 0.34 Functional ≤ 10μM
Z80156-10-O HL-60 (Promyeloblast Leukemia Cells) (cluster #10 Of 12), Other Other 1630 0.39 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 4670 0.36 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 625 0.41 Functional ≤ 10μM
Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 3500 0.36 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 9000 0.34 Functional ≤ 10μM
Z80354-1-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 2180 0.38 Functional ≤ 10μM
Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 4560 0.36 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 6380 0.35 Functional ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other Other 4800 0.35 Functional ≤ 10μM
Z81017-2-O WiDr (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 2200 0.38 Functional ≤ 10μM
Z81020-4-O HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other Other 6450 0.35 Functional ≤ 10μM
Z81024-2-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #2 Of 8), Other Other 7800 0.34 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 680 0.41 Functional ≤ 10μM
Z81261-1-O UACC-375 (cluster #1 Of 1), Other Other 2031 0.38 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 8800 0.34 Functional ≤ 10μM
Z81341-1-O Tumor Cell Lines (cluster #1 Of 1), Other Other 2106 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103203 Z103203 A375 7510 0.34 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1100 0.40 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 5200 0.35 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 1400 0.39 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 6450 0.35 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 1630 0.39 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 3000 0.37 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 625 0.41 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 2700 0.37 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1100 0.40 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 7800 0.34 Functional ≤ 10μM
Z80354 Z80354 OVCAR-3 (Ovarian Adenocarcinoma Cells) 2180 0.38 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 200 0.45 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 6380 0.35 Functional ≤ 10μM
Z81341 Z81341 Tumor Cell Lines 2106 0.38 Functional ≤ 10μM
Z81261 Z81261 UACC-375 2031 0.38 Functional ≤ 10μM
Z81017 Z81017 WiDr (Colon Adenocarcinoma Cells) 1100 0.40 Functional ≤ 10μM

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