UCSF

ZINC13472727

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 15 Yes

Popular Name: 5-(3-chlorophenyl)pyrimidine-2,4-diamine 5-(3-chlorophenyl)pyrimidine-2,4…

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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) 2.02 4.97 -5.93 4 4 0 78 220.663 1 ↓
Mid Mid (pH 6-8) 2.02 5.28 -31.17 5 4 1 79 221.671 1 ↓
Mid Mid (pH 6-8) 2.02 1.62 -28.94 5 4 1 79 221.671 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 75 0.66 Binding ≤ 10μM
DRTS-1-E Dihydrofolate Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 8800 0.47 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6000 0.49 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRTS_PLAFK P13922 Dihydrofolate Reductase, Plafk 26.3 0.71 Binding ≤ 1μM
DRTS_PLAFK P13922 Dihydrofolate Reductase, Plafk 26.3 0.71 Binding ≤ 10μM
DRTS_PLAFK P13922 Dihydrofolate Reductase, Plafk 8800 0.47 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 6000 0.49 Functional ≤ 10μM

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

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