UCSF

ZINC00014092

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 21 Yes

Popular Name: 4-P-PDOT 4-P-PDOT

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CAS Number: 134865-74-0

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) 3.74 9.68 -7.49 1 2 0 29 279.383 3 ↓

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 59 0.48 Binding ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 59 0.48 Binding ≤ 1μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 0.46 0.62 Binding ≤ 1μM
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 59 0.48 Binding ≤ 10μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 0.46 0.62 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% )