UCSF

ZINC02565932

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 26 Yes

Popular Name: 2-[(2R,3S)-3-hydroxy-4-keto-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-a 2-[(2R,3S)-3-hydroxy-4-keto-2-(4…

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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) 2.63 7.83 -41.02 2 5 1 54 373.498 5 ↓
Hi High (pH 8-9.5) 2.63 5.3 -11.55 1 5 0 53 372.49 5 ↓

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 2460 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50740 Z50740 Cricetinae Gen. Sp. 2460 0.30 Functional ≤ 10μM

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