UCSF

ZINC03777839

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 28 No

Popular Name: 2,4-Pyrimidinediamine, 6-ethyl-5-[4-[methyl(phenylmethyl) amino]-3-nitrophenyl]- 2,4-Pyrimidinediamine, 6-ethyl-5…

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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) 3.55 12.08 -35.97 5 8 1 128 379.444 6 ↓
Mid Mid (pH 6-8) 3.55 11.62 -9.15 4 8 0 127 378.436 6 ↓

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 91 0.35 Binding ≤ 10μM
DYR-2-E Dihydrofolate Reductase (cluster #2 Of 3), Eukaryotic Eukaryotes 3 0.43 Binding ≤ 10μM
DYR-1-F Dihydrofolate Reductase (cluster #1 Of 1), Fungal Fungi 1600 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 0.1 0.50 Binding ≤ 1μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 91 0.35 Binding ≤ 1μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 91 0.35 Binding ≤ 10μM
DYR_PNECA P16184 Dihydrofolate Reductase, Pneca 1600 0.29 Binding ≤ 10μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 1600 0.29 Binding ≤ 10μM
DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 0.1 0.50 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
E2F mediated regulation of DNA replication
G1/S-Specific Transcription
Metabolism of folate and pterines
Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation

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

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