UCSF

ZINC49067014

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 37 No

Popular Name: (2S)-2-[[4-[[(1S)-1-benzyl-2-benzyloxy-2-oxo-ethyl]amino]-4-oxo-but-2-enoyl]amino]-3-phenyl-propanoi (2S)-2-[[4-[[(1S)-1-benzyl-2-ben…

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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) 1.87 14.85 -69.1 2 8 -1 125 499.543 13 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q95PM0-1-E Rhodesain (cluster #1 Of 3), Eukaryotic Eukaryotes 150 0.26 Binding ≤ 10μM
Z50420-2-O Trypanosoma Brucei Brucei (cluster #2 Of 7), Other Other 2900 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q95PM0_TRYBR Q95PM0 Rhodesain, Trybr 150 0.26 Binding ≤ 1μM
Q95PM0_TRYBR Q95PM0 Rhodesain, Trybr 150 0.26 Binding ≤ 10μM
Z50420 Z50420 Trypanosoma Brucei Brucei 2900 0.21 Functional ≤ 10μM

Rings

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

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