UCSF

ZINC13795904

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 21 Yes

Popular Name: N-[(2S)-4-methoxy-2,3-dihydro-1H-phenalen-2-yl]butanamide N-[(2S)-4-methoxy-2,3-dihydro-1H…

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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) 3.81 7.75 -11.01 1 3 0 38 283.371 4 ↓

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 2 0.58 Binding ≤ 10μM
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.58 Binding ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
MTR1C-1-E Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.58 Binding ≤ 10μM
MTR1C-1-E Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
MTR1C-1-E Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 3.2 0.57 Binding ≤ 1μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 3.2 0.57 Binding ≤ 1μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 3.2 0.57 Binding ≤ 1μM
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 3.2 0.57 Binding ≤ 10μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 3.2 0.57 Binding ≤ 10μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 3.2 0.57 Binding ≤ 10μM
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 0.1 0.67 Functional ≤ 10μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 0.1 0.67 Functional ≤ 10μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 0.1 0.67 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
G alpha (i) signalling events

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

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