UCSF

ZINC36107857

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 26 No

Popular Name: (3E,5S,6S,8S,9S,10R,13S,14S,17S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,1 (3E,5S,6S,8S,9S,10R,13S,14S,17S)…

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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) 2.04 2.17 -43.45 5 5 1 90 365.538 3 ↓

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 10000 0.27 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.27 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 10000 0.27 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 10000 0.27 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 10000 0.27 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 10000 0.27 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 10000 0.27 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 10000 0.27 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 10000 0.27 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 10000 0.27 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.