UCSF

ZINC26979254

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 12th, 2009 28 Yes

Popular Name: [(2R,3R)-2-(4-methoxyphenyl)-5-(2-methylaminoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] [(2R,3R)-2-(4-methoxyphenyl)-5-(…

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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) 3.09 10.21 -45.6 2 6 1 72 401.508 7 ↓
Hi High (pH 8-9.5) 3.09 8.69 -13.41 1 6 0 68 400.5 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50740-1-O Cricetinae Gen. Sp. (cluster #1 Of 2), Other Other 3270 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50740 Z50740 Cricetinae Gen. Sp. 3270 0.27 Functional ≤ 10μM

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