UCSF

ZINC36107885

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 35 No

Popular Name: 2-hydroxy-1-[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-3-[(2R,3S,4S,5R,6S)-3,4,5-trihy 2-hydroxy-1-[(3S,5R,8R,9S,10S,13…

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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) 1.52 1.27 -15.55 5 8 0 137 496.641 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AT1A1-2-E Sodium/potassium-transporting ATPase Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1070 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 1070 0.24 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 1070 0.24 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 1070 0.24 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 1070 0.24 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 1070 0.24 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 1070 0.24 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 1070 0.24 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 1070 0.24 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Basigin interactions
Ion transport by P-type ATPases

Rings

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

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