UCSF

ZINC03346430

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2004 15 No

Popular Name: 5,6,7,8-Tetrahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidine-2,4-dithione 5,6,7,8-Tetrahydro-1H-benzo[4,5]…

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CAS Number: 37471-07-1

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) 2.98 6.77 -34.61 1 2 -1 29 253.397 0 ↓
Ref Reference (pH 7) 2.98 6.69 -34.11 1 2 -1 29 253.397 0 ↓
Lo Low (pH 4.5-6) 2.25 7.1 -12.21 2 2 0 32 254.405 0 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 70 0.67 ADME/T ≤ 10μM
Z80874-3-O CEM (T-cell Leukemia) (cluster #3 Of 4), Other Other 6500 0.48 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 6500 0.48 ADME/T ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 70 0.67 ADME/T ≤ 10μM

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

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