UCSF

ZINC13777710

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 18 Yes

Popular Name: N-[(3S)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]propanamide N-[(3S)-2,3,4,9-tetrahydro-1H-ca…

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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) 2.79 6.11 -9.93 2 3 0 45 242.322 2 ↓

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 436 0.49 Binding ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 436 0.49 Binding ≤ 10μM
MTR1C-1-E Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 436 0.49 Binding ≤ 10μM
Z81346-1-O Melanophores (Melanophore Cells) (cluster #1 Of 1), Other Other 3270 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 436 0.49 Binding ≤ 1μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 436 0.49 Binding ≤ 1μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 436 0.49 Binding ≤ 1μM
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 436 0.49 Binding ≤ 10μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 436 0.49 Binding ≤ 10μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 436 0.49 Binding ≤ 10μM
Z81346 Z81346 Melanophores (Melanophore Cells) 3270 0.43 Functional ≤ 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% )