UCSF

ZINC52955872

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2010 44 No

Popular Name: 4-[[5-[[2-(dimethylamino)acetyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-N-[2-(oxoBLAHyl)e 4-[[5-[[2-(dimethylamino)acetyl]…

Find On: PubMed — Wikipedia — Google

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) 3.33 12.02 -63.21 4 12 1 136 593.668 9 ↓
Hi High (pH 8-9.5) 3.33 9.63 -27.25 3 12 0 135 592.66 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 130 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80186 Z80186 K562 (Erythroleukemia Cells) 130 0.22 Functional ≤ 10μM

Rings

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

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