UCSF

ZINC13671589

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 33 Yes

Popular Name: (2S)-2-[[4-[4-(2,4-diaminofuro[5,4-d]pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic (2S)-2-[[4-[4-(2,4-diaminofuro[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) -0.23 6.52 -122.01 5 11 -2 200 453.455 11 ↓
Mid Mid (pH 6-8) -0.23 7.41 -127.25 6 11 -1 202 454.463 11 ↓
Mid Mid (pH 6-8) -0.23 3.09 -129.1 6 11 -1 202 454.463 11 ↓
Lo Low (pH 4.5-6) -0.23 7.46 -77.39 7 11 0 199 455.471 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 10000 0.21 Binding ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 4850 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_LACCA P00381 Dihydrofolate Reductase, Lacca 10000 0.21 Binding ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 120 0.29 Functional ≤ 10μM

Rings

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