UCSF

ZINC04228265

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 32 Yes

Popular Name: DIHYDROFOLIC ACID DIHYDROFOLIC ACID

Find On: PubMed — Wikipedia — Google

CAS Numbers: 207226-40-2 , 4033-27-6

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) -2.50 4.26 -131.57 6 13 -2 218 441.404 9 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links DHP1_CORGT; DHP1_ECOLX; DHP1_MYCFO; DHP1_PSEAI; DHP2_ECOLX; DHP2_SHIFL; DHPS1_MYCBO; DHPS1_MYCLE; DHPS1_MYCTU; DHPS_BACSU; DHPS_CLOB8; DHPS_ECOL6; DHPS_ECOLI; DHPS_HAEIN; DHPS_NEIMA; DHPS_NEIMB; DHPS_NEIMC; DHPS_SHIFL; DHPS_STAAC; DHPS_STAAM; DHPS_STAAN ChEBI
Patent Database Links EP1952825 ChEBI
Reactome Database Links REACT_11170; REACT_11204; REACT_1679 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 6600 0.23 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 50 0.32 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 1 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 210 0.29 Binding ≤ 1μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 2000 0.25 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 1.4 0.39 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 0.2 0.42 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Metabolism of folate and pterines
Pyrimidine biosynthesis

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% )