UCSF

ZINC27631794

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 18th, 2009 19 No

Popular Name: 2-[4-(6-methyl-1H-indol-3-yl)thiazol-2-yl]guanidine 2-[4-(6-methyl-1H-indol-3-yl)thi…

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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) 3.04 5.6 -14.97 5 5 0 93 271.349 2 ↓
Mid Mid (pH 6-8) 2.17 5.97 -38.66 6 5 1 92 272.357 3 ↓

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 1600 0.43 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ATP4A_HUMAN P20648 Potassium-transporting ATPase Alpha Chain 1, Human 1600 0.43 Binding ≤ 10μM
ATP4B_HUMAN P51164 Potassium-transporting ATPase Beta Chain, Human 1600 0.43 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Ion transport by P-type ATPases

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

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