UCSF

ZINC01530867

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 11 No

Popular Name: Thiotepa Thiotepa

Find On: PubMed — Wikipedia — Google

CAS Numbers: 492-22-8 , 52-24-4 , [492-22-8]

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) 1.07 2.76 -19.54 0 3 0 9 189.224 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 9.27e+00 g/l DrugBank-approved
Therapy antineoplastic, alkylating agent SMDC Iconix

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2B6-4-E Cytochrome P450 2B6 (cluster #4 Of 4), Eukaryotic Eukaryotes 3800 0.69 ADME/T ≤ 10μM
Z103204-4-O A427 (cluster #4 Of 4), Other Other 1580 0.74 Functional ≤ 10μM
Z80008-3-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #3 Of 3), Other Other 2000 0.73 Functional ≤ 10μM
Z80112-2-O DAN-G (cluster #2 Of 2), Other Other 1660 0.74 Functional ≤ 10μM
Z80224-14-O MCF7 (Breast Carcinoma Cells) (cluster #14 Of 14), Other Other 3230 0.70 Functional ≤ 10μM
Z80473-2-O SISO (cluster #2 Of 2), Other Other 1400 0.75 Functional ≤ 10μM
Z80604-2-O YAPC (cluster #2 Of 2), Other Other 2660 0.71 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80008 Z80008 5637 (Epithelial Bladder Carcinoma Cells) 2000 0.73 Functional ≤ 10μM
Z103204 Z103204 A427 1580 0.74 Functional ≤ 10μM
Z80112 Z80112 DAN-G 1660 0.74 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 3230 0.70 Functional ≤ 10μM
Z80473 Z80473 SISO 1400 0.75 Functional ≤ 10μM
Z80604 Z80604 YAPC 2660 0.71 Functional ≤ 10μM
CP2B6_HUMAN P20813 Cytochrome P450 2B6, Human 2200 0.72 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Fatty acids
Xenobiotics

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