UCSF

ZINC13861065

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 26 Yes

Popular Name: 1-[4-(dichloroBLAHylidene)-1-piperidyl]ethanone 1-[4-(dichloroBLAHylidene)-1-pip…

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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) 4.09 11.63 -11.24 0 3 0 33 387.31 0 ↓
Lo Low (pH 4.5-6) 4.09 11.8 -46.27 1 3 1 34 388.318 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3100 0.30 Binding ≤ 10μM
PTAFR-1-E Platelet Activating Factor Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1800 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH1_RAT P31390 Histamine H1 Receptor, Rat 3100 0.30 Binding ≤ 10μM
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 1800 0.31 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
G alpha (q) signalling events
Interferon gamma signaling

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