UCSF

ZINC00088576

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 16 Yes

Popular Name: 6-methoxy-2,3,4,9-tetrahydro-1H-beta-carbolin-1-one 6-methoxy-2,3,4,9-tetrahydro-1H-…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 17952-87-3 , [17952-87-3]

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) 1.59 2.19 -10.17 2 4 0 54 216.24 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 275-277° Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic Eukaryotes 9100 0.44 Binding ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 9100 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 9100 0.44 Binding ≤ 10μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 9100 0.44 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
G alpha (i) signalling events

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