UCSF

ZINC19735187

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 8th, 2008 14 Yes

Popular Name: 1-Methyl-2,3,4,9-tetrahydro-1H-ß-carboline 1-Methyl-2,3,4,9-tetrahydro-1H-Å

Find On: PubMed — Wikipedia — Google

CAS Numbers: 2506-10-7 , 525-40-6 , 6678-82-6

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) 2.49 3.95 -7.13 2 2 0 28 186.258 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 253-254° Matrix Scientific
MP 268 - 270 Enamine Building Blocks
MP 268...270 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Warnings IRRITANT Matrix Scientific
PUBCHEM_SUBSTANCE_COMMENT not available PDSP via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7500 0.51 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 7500 0.51 Functional ≤ 10μM

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