UCSF

ZINC00075103

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 17th, 2005 22 Yes

Popular Name: 1-phenyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid 1-phenyl-2,3,4,9-tetrahydro-1H-b…

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CAS Numbers: 82789-18-2 , [82789-18-2]

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) 1.48 8.71 -34.37 3 4 0 73 292.338 2 ↓
Hi High (pH 8-9.5) 1.48 7.69 -49.31 2 4 -1 68 291.33 2 ↓

Vendor Notes

Note Type Comments Provided By
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 6110 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 6110 0.33 Binding ≤ 10μM

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

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