UCSF

ZINC22864790

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 21st, 2008 16 No

Popular Name: 1-[4-(2-chlorophenyl)thiazol-2-yl]guanidine 1-[4-(2-chlorophenyl)thiazol-2-y…

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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) 3.09 5.74 -11.54 4 4 0 77 252.73 2 ↓
Mid Mid (pH 6-8) 2.23 6.22 -37.51 5 4 1 77 253.738 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 9000 0.44 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.44 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 9000 0.44 Binding ≤ 10μM
ATP4B_HUMAN P51164 Potassium-transporting ATPase Beta Chain, Human 9000 0.44 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.