UCSF

ZINC02568228

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 23 Yes

Popular Name: 2-PHENYLMELATONIN 2-PHENYLMELATONIN

Find On: PubMed — Wikipedia — Google

CAS Number: 151889-03-1

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) 3.12 6.99 -13.76 2 4 0 54 308.381 5 ↓

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 0 0.00 Binding ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
MTR1C-1-E Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 0.1 0.61 Binding ≤ 1μM
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 0.1 0.61 Binding ≤ 1μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 0.1 0.61 Binding ≤ 1μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 0.1 0.61 Binding ≤ 1μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 0.1 0.61 Binding ≤ 1μM
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 0.1 0.61 Binding ≤ 10μM
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 0.1 0.61 Binding ≤ 10μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 0.1 0.61 Binding ≤ 10μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 0.1 0.61 Binding ≤ 10μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 0.1 0.61 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% )