UCSF

ZINC64548788

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 22 Yes

Popular Name: N,N-diethyl-2-[[5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazin-3-yl]sulfanyl]ethanamine N,N-diethyl-2-[[5-(3-methylsulfa…

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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) 0.80 6.47 -39.45 1 7 1 82 338.486 8 ↓
Hi High (pH 8-9.5) 0.80 4.3 -5.6 0 7 0 81 337.478 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 9000 0.32 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80936 Z80936 HEK293 (Embryonic Kidney Fibroblasts) 9000 0.32 ADME/T ≤ 10μM

Rings

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

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