UCSF

ZINC02567732

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 20 Yes

Popular Name: 5-methoxycarbonylamino-N-acetyltryptamine 5-methoxycarbonylamino-N-acetylt…

Find On: PubMed — Wikipedia — Google

CAS Number: 190277-13-5

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) 1.10 2.54 -17.68 3 6 0 83 275.308 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MT3-1-E Metallothionein-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 58 0.51 Binding ≤ 10μM
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.42 Binding ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.38 Binding ≤ 10μM
NQO2-1-E Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 58 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 100 0.49 Binding ≤ 1μM
MT3_HUMAN P25713 Metallothionein-3, Human 2.7 0.60 Binding ≤ 1μM
NQO2_HUMAN P16083 Quinone Reductase 2, Human 57.5439937 0.51 Binding ≤ 1μM
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 100 0.49 Binding ≤ 10μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 4000 0.38 Binding ≤ 10μM
MT3_HUMAN P25713 Metallothionein-3, Human 2.7 0.60 Binding ≤ 10μM
NQO2_HUMAN P16083 Quinone Reductase 2, Human 57.5439937 0.51 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% )

No pre-computed analogs available. Try a structural similarity search.