UCSF

ZINC49553041

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2010 22 No

Popular Name: N'-(1,4-dioxido-8,9-dihydro-7H-pyrano[2,3-g]quinoxaline-1,4-diium-2-yl)-N,N-dimethyl-ethane-1,2-diam N'-(1,4-dioxido-8,9-dihydro-7H-p…

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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) -2.07 4.12 -86.9 2 7 2 70 306.366 3 ↓
Hi High (pH 8-9.5) -2.07 3.59 -46.07 1 7 1 73 305.358 3 ↓
Hi High (pH 8-9.5) -2.07 2.79 -94.95 2 7 2 70 306.366 3 ↓
Hi High (pH 8-9.5) -2.07 2.2 -25.9 1 7 1 68 305.358 3 ↓
Mid Mid (pH 6-8) -2.07 5.5 -185.07 3 7 3 71 307.374 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 1500 0.37 Functional ≤ 10μM
Z80472-1-O SiHa (Cervical Squamous Cell Carcinoma) (cluster #1 Of 2), Other Other 300 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 1500 0.37 Functional ≤ 10μM
Z80472 Z80472 SiHa (Cervical Squamous Cell Carcinoma) 300 0.42 Functional ≤ 10μM

Rings

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

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