UCSF

ZINC13301583

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 16th, 2008 35 No

Popular Name: N'-benzyl-N-[[1-[2-(m-tolylamino)-2-oxo-ethyl]-2-oxo-indolin-3-ylidene]amino]oxamide N'-benzyl-N-[[1-[2-(m-tolylamino…

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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) 2.42 8.06 -22.37 3 9 0 122 469.501 7 ↓
Ref Reference (pH 7) 2.42 8.18 -20.55 3 9 0 122 469.501 7 ↓
Hi High (pH 8-9.5) 3.33 6.66 -66.42 2 9 -1 128 468.493 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9N6S8-1-E Falcipain 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9N6S8_PLAFA Q9N6S8 Falcipain 2, Plafa 1600 0.23 Binding ≤ 10μM

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

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