UCSF

ZINC00002675

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Substance Information

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

Popular Name: 2-Methyl-8-(phenylmethoxy)imidazo[1,2-a]pyridine-3-acetonitrile 2-Methyl-8-(phenylmethoxy)imidaz…

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CAS Number: 76081-98-6

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) 3.33 9.9 -17.91 0 4 0 50 277.327 4 ↓
Mid Mid (pH 6-8) 3.33 10.35 -35.25 1 4 1 52 278.335 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATP4A-1-E Potassium-transporting ATPase Alpha Chain 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.48 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.48 Binding ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 2000 0.38 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 9000 0.34 ADME/T ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 13 0.53 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ATP4A_HUMAN P20648 Potassium-transporting ATPase Alpha Chain 1, Human 65 0.48 Binding ≤ 1μM
ATP4A_PIG P19156 Potassium-transporting ATPase Alpha Chain 1, Pig 101 0.47 Binding ≤ 1μM
ATP4B_HUMAN P51164 Potassium-transporting ATPase Beta Chain, Human 65 0.48 Binding ≤ 1μM
ATP4A_HUMAN P20648 Potassium-transporting ATPase Alpha Chain 1, Human 1590 0.39 Binding ≤ 10μM
ATP4A_PIG P19156 Potassium-transporting ATPase Alpha Chain 1, Pig 101 0.47 Binding ≤ 10μM
ATP4B_HUMAN P51164 Potassium-transporting ATPase Beta Chain, Human 1590 0.39 Binding ≤ 10μM
Z50590 Z50590 Sus Scrofa 13 0.53 Functional ≤ 10μM
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 2000 0.38 ADME/T ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 9000 0.34 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2
Ion transport by P-type ATPases
Methylation
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Xenobiotics

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

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