UCSF

ZINC49916432

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 12th, 2010 48 No

Popular Name: 3-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxo-piperazin-2-ylidene]methyl]-N-[4-[2-(6,7-dimethoxy-3,4 3-[(Z)-[(5Z)-5-benzylidene-4-met…

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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) 4.75 16.76 -59.12 3 9 1 107 643.764 9 ↓
Hi High (pH 8-9.5) 4.75 14.5 -19.32 2 9 0 106 642.756 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80133-1-O EMT6 (Mammary Carcinoma Cells) (cluster #1 Of 3), Other Other 220 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80133 Z80133 EMT6 (Mammary Carcinoma Cells) 220 0.19 Functional ≤ 10μM

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

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