UCSF

ZINC00066104

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: N-ACETYL-5-HYDROXYTRYPTAMINE N-ACETYL-5-HYDROXYTRYPTAMINE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1210-83-9 , 17994-17-1 , [1210-83-9]

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) 0.91 1.46 -14.44 3 4 0 65 218.256 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 120 TCI
MP 120-122 °C Indofine
ALOGPS_SOLUBILITY 5.69e-01 g/l DrugBank-experimental
Patent Database Links EP1639994; EP1666040; US2008287495 ChEBI
Therapy inhibits hydroxyindole-O-methyltransferase SMDC MicroSource
Reactome Database Links REACT_15290; REACT_15383 ChEBI
UniProt Database Links SNAT_BOVIN; SNAT_CHICK; SNAT_HUMAN; SNAT_MACMU; SNAT_MESAU; SNAT_MOUSE; SNAT_PANTR; SNAT_RAT; SNAT_SHEEP; SPRE_CHLTE; SPRE_DICDI ChEBI

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 1640 0.51 Binding ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 1640 0.51 Binding ≤ 10μM
MTR1C-1-E Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 1640 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 1640 0.51 Binding ≤ 10μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 1640 0.51 Binding ≤ 10μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 1640 0.51 Binding ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Serotonin and melatonin biosynthesis

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% )