UCSF

ZINC00411286

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 19 No

Popular Name: (2-amino-4,5,6,7-tetrahydro-1-benzothien-3-yl)(4-chlorophenyl)methanone (2-amino-4,5,6,7-tetrahydro-1-be…

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CAS Number: 40312-34-3

Other Names:

MFCD02738687

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) 4.44 8 -6.42 2 2 0 43 291.803 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 139 - 141 Enamine Building Blocks
MP 139...141 Enamine Building Blocks
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
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 4600 0.39 Binding ≤ 10μM
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 6800 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 4600 0.39 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 6800 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (i) signalling events

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

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