UCSF

ZINC01642845

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 15 Yes

Popular Name: TROXACITABINE TROXACITABINE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 145918-75-8 , [145918-75-8]

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) -1.63 -7.6 -16.21 3 7 0 99 213.193 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100757-1-O SW1573 (Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 2300 0.53 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 2 0.81 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 170 0.63 Functional ≤ 10μM
Z80682-8-O A549 (Lung Carcinoma Cells) (cluster #8 Of 11), Other Other 680 0.58 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 80 0.66 Functional ≤ 10μM
Z80949-1-O Hepatoma Cell Line (cluster #1 Of 1), Other Other 5000 0.49 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 100 0.65 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 680 0.58 Functional ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 2400 0.52 Functional ≤ 10μM
Z80949 Z80949 Hepatoma Cell Line 0.5 0.87 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 2 0.81 Functional ≤ 10μM
Z100757 Z100757 SW1573 (Lung Carcinoma Cells) 2300 0.53 Functional ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 170 0.63 Functional ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 100 0.65 ADME/T ≤ 10μM

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