UCSF

ZINC04629873

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 15th, 2005 30 No

Popular Name: Leukotriene E4 Leukotriene E4

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1240398-14-4 , 75715-89-8

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) 2.16 11.81 -79.77 4 6 -1 128 438.61 18 ↓
Hi High (pH 8-9.5) 2.16 11.51 -103.74 3 6 -2 127 437.602 18 ↓
Lo Low (pH 4.5-6) 2.16 9.84 -40.54 5 6 0 125 439.618 18 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links CLTR1_HUMAN; CLTR1_MOUSE; CLTR2_HUMAN; CLTR2_MOUSE; DPEP1_BOVIN; DPEP1_HUMAN; DPEP1_MOUSE; DPEP1_PIG; DPEP1_RABIT; DPEP1_RAT; DPEP1_SHEEP; DPEP2_HUMAN; DPEP2_MOUSE; DPEP2_RAT; SO1B1_HUMAN; ST1D1_MOUSE; ST1D1_RAT ChEBI
UniProt Database Links DPEP1_BOVIN; DPEP1_HUMAN; DPEP1_MOUSE; DPEP1_PIG; DPEP1_RABIT; DPEP1_RAT; DPEP1_SHEEP; DPEP2_HUMAN; DPEP2_MOUSE; DPEP2_RAT; SO1B1_HUMAN; ST1D1_MOUSE; ST1D1_RAT ChEBI
Reactome Database Links REACT_15291; REACT_15395; REACT_15538; REACT_18268; REACT_18346; REACT_22239; REACT_22263; REACT_22289; REACT_22436 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2Y12-2-E Purinergic Receptor P2Y12 (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2Y12_HUMAN Q9H244 Purinergic Receptor P2Y12, Human 1.3 0.41 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
G alpha (i) signalling events
G alpha (q) signalling events
Leukotriene receptors
Synthesis of Leukotrienes (LT) and Eoxins (EX)

Reactome Annotations from Targets (via Uniprot)

Description Species
ADP signalling through P2Y purinoceptor 12
G alpha (i) signalling events
P2Y receptors

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