UCSF

ZINC03930629

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 20th, 2005 40 No

Popular Name: VML-295 VML-295

Find On: PubMed — Wikipedia — Google

CAS Number: 161172-51-6

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) 9.36 2.49 -66.84 1 6 -1 88 543.611 13 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LT4R1-1-E Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.29 Binding ≤ 10μM
LT4R2-1-E Leukotriene B4 Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.29 Binding ≤ 10μM
LT4R1-1-E Leukotriene B4 Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.30 Functional ≤ 10μM
LT4R2-1-E Leukotriene B4 Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.30 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 4 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 17 0.27 Binding ≤ 1μM
LT4R2_HUMAN Q9NPC1 Leukotriene B4 Receptor 2, Human 17 0.27 Binding ≤ 1μM
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 17 0.27 Binding ≤ 10μM
LT4R2_HUMAN Q9NPC1 Leukotriene B4 Receptor 2, Human 17 0.27 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 20 0.27 Functional ≤ 10μM
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 3.3 0.30 Functional ≤ 10μM
LT4R2_HUMAN Q9NPC1 Leukotriene B4 Receptor 2, Human 3.3 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Leukotriene receptors

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

No pre-computed analogs available. Try a structural similarity search.