UCSF

ZINC37868494

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 15th, 2009 14 No

Popular Name: 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide 2-amino-5,6,7,8-tetrahydro-4H-cy…

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CAS Number: 40106-12-5

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) 1.41 1.32 -12.13 3 3 0 67 210.302 1 ↓
Mid Mid (pH 6-8) 1.63 1.09 -8.58 4 3 0 69 210.302 1 ↓
Mid Mid (pH 6-8) 1.41 1.33 -12.09 3 3 0 67 210.302 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 188 - 190 Enamine Building Blocks
MP 195 - 199 Enamine Building Blocks
MP 196 - 198 Enamine Building Blocks
MP 196...198 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 4300 0.54 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 4300 0.54 Functional ≤ 10μM

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