UCSF

ZINC00509902

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2005 17 Yes

Popular Name: 2-(Piperazin-1-ylcarbonyl)-1H-indole 2-(Piperazin-1-ylcarbonyl)-1H-in…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1028800-67-0 , 136818-95-6 , [136818-95-6]

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) 1.13 4.5 -52.33 3 4 1 53 230.291 1 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 9000 0.42 Binding ≤ 10μM
HRH4-1-E Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 38 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 38 0.61 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 9000 0.42 Binding ≤ 10μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 38 0.61 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Histamine receptors

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