UCSF

ZINC13491232

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 19 Yes

Popular Name: N-[2-[(1R)-6-methoxyindan-1-yl]ethyl]butanamide N-[2-[(1R)-6-methoxyindan-1-yl]e…

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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) 3.02 6.89 -9.21 1 3 0 38 261.365 6 ↓

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
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic Eukaryotes 44 0.54 Binding ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 44 0.54 Binding ≤ 10μM
NQO2-4-E Quinone Reductase 2 (cluster #4 Of 4), Eukaryotic Eukaryotes 785 0.45 Binding ≤ 10μM
NQO2-4-E Quinone Reductase 2 (cluster #4 Of 4), Eukaryotic Eukaryotes 946 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 43.7 0.54 Binding ≤ 1μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 43.7 0.54 Binding ≤ 1μM
NQO2_HUMAN P16083 Quinone Reductase 2, Human 785 0.45 Binding ≤ 1μM
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 43.7 0.54 Binding ≤ 10μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 43.7 0.54 Binding ≤ 10μM
NQO2_HUMAN P16083 Quinone Reductase 2, Human 785 0.45 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% )