UCSF

ZINC27305632

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 14th, 2009 39 No

Popular Name: INN) INN)

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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) -0.36 7.79 -128.62 2 12 -2 171 530.52 10 ↓
Hi High (pH 8-9.5) 0.10 6.78 -185.31 1 12 -3 174 529.512 10 ↓
Lo Low (pH 4.5-6) -0.36 7.92 -80.53 3 12 -1 173 531.528 10 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP1017800A1; WO1999015648A1 IBM Patent Data

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 1 0.32 Binding ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 24 0.27 Functional ≤ 10μM
Z80200-1-O L1210 (RD1694) (cluster #1 Of 1), Other Other 76 0.26 Functional ≤ 10μM
Z81133-1-O L1210 (1565) (cluster #1 Of 1), Other Other 1300 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_MOUSE P07607 Thymidylate Synthase, Mouse 1.4 0.32 Binding ≤ 1μM
TYSY_MOUSE P07607 Thymidylate Synthase, Mouse 1.4 0.32 Binding ≤ 10μM
Z81133 Z81133 L1210 (1565) 1300 0.21 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 0.44 0.34 Functional ≤ 10μM
Z80200 Z80200 L1210 (RD1694) 76 0.26 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% )