UCSF

ZINC13777705

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 17 Yes

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) 1.95 5.32 -10.16 2 3 0 45 228.295 1

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0731092B1; US3959309; US4062864; US4172834; US4257952; US5648500 IBM Patent Data

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 5350 0.43 Binding ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 5350 0.43 Binding ≤ 10μM
MTR1C-1-E Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 5350 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 5350 0.43 Binding ≤ 10μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 5350 0.43 Binding ≤ 10μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 5350 0.43 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% )