UCSF

ZINC52541801

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 10th, 2010 18 No

Popular Name: (4R)-4-(4-bromophenyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine (4R)-4-(4-bromophenyl)-6-methyl-…

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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) 3.41 7.96 -40.42 3 2 1 30 324.267 1 ↓
Hi High (pH 8-9.5) 3.41 5.55 -3.65 2 2 0 29 323.259 1 ↓
Mid Mid (pH 6-8) 3.59 4.88 -4.5 1 2 0 27 323.259 1 ↓
Lo Low (pH 4.5-6) 3.59 7.18 -47.81 2 2 1 28 324.267 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 90 0.55 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50597 Z50597 Rattus Norvegicus 130 0.54 Functional ≤ 10μM

Rings

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

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