UCSF

ZINC00008107

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 20 Yes

Popular Name: Nolatrexed dihydrochloride Nolatrexed dihydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 147149-76-6 , 152946-68-4 , [152946-68-4]

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) 1.82 -3.25 -12.39 3 5 0 84 284.344 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 49 0.51 Binding ≤ 10μM
TYSY-1-B Thymidylate Synthase (cluster #1 Of 1), Bacterial Bacteria 140 0.48 Binding ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 810 0.43 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 3700 0.38 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 1100 0.42 Functional ≤ 10μM
Z80862-1-O GC3/MTK- Cell Line (cluster #1 Of 1), Other Other 1000 0.42 Functional ≤ 10μM
Z81217-1-O LY3.7.2C TK-/- Cell Lines (cluster #1 Of 1), Other Other 1500 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_HUMAN P04818 Thymidylate Synthase, Human 15 0.55 Binding ≤ 1μM
TYSY_ECOLI P0A884 Thymidylate Synthase, Ecoli 140 0.48 Binding ≤ 1μM
TYSY_ECOLI P0A884 Thymidylate Synthase, Ecoli 140 0.48 Binding ≤ 10μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 15 0.55 Binding ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 800 0.43 Functional ≤ 10μM
Z80862 Z80862 GC3/MTK- Cell Line 1000 0.42 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 3700 0.38 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 1000 0.42 Functional ≤ 10μM
Z81217 Z81217 LY3.7.2C TK-/- Cell Lines 1500 0.41 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
E2F mediated regulation of DNA replication
G1/S-Specific Transcription
Pyrimidine biosynthesis

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

No pre-computed analogs available. Try a structural similarity search.