UCSF

ZINC02555734

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 20 No

Popular Name: 2-(P-TOLYLAMINOMETHYLENE)MALONIC ACID DIETHYL ESTER 2-(P-TOLYLAMINOMETHYLENE)MALONIC…

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CAS Number: 19056-84-9

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) 2.83 3.8 -7.32 1 5 0 64 277.32 8 ↓
Ref Reference (pH 7) 3.17 8.62 -7.67 0 5 0 65 277.32 8 ↓
Mid Mid (pH 6-8) 3.17 8.33 -7.06 0 5 0 65 277.32 8 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 48 - 50 KeyOrganics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q54A96-1-E Dihydroorotate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 4600 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q54A96_PLAFA Q54A96 Dihydroorotate Dehydrogenase, Plafa 4600 0.37 Binding ≤ 10μM

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

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