UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-((Benzhydryloxy)methyl)-1-(3-(4-methoxyphenyl)propyl)piperidine hydrochloride 4-((Benzhydryloxy)methyl)-1-(3-(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNA3-3-E Voltage-gated Potassium Channel Subunit Kv1.3 (cluster #3 Of 3), Eukaryotic Eukaryotes 200 0.29 Binding ≤ 10μM
KCNA3-1-E Voltage-gated Potassium Channel Subunit Kv1.3 (cluster #1 Of 2), Eukaryotic Eukaryotes 280 0.29 Functional ≤ 10μM
Z81047-1-O Human T-cell Line (cluster #1 Of 2), Other Other 400 0.28 Functional ≤ 10μM

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) 6.66 2.29 -42.03 1 3 1 22 430.612 10 ↓

Analogs

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Popular Name: Psora-4 Psora-4

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNA3-3-E Voltage-gated Potassium Channel Subunit Kv1.3 (cluster #3 Of 3), Eukaryotic Eukaryotes 724 0.34 Binding ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 10000 0.28 Functional ≤ 10μM

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) 4.87 12.11 -10.97 0 4 0 53 334.371 6 ↓

Analogs

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Popular Name: 5-(4-Phenoxybutoxy)psoralen 5-(4-Phenoxybutoxy)psoralen

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNA3-3-E Voltage-gated Potassium Channel Subunit Kv1.3 (cluster #3 Of 3), Eukaryotic Eukaryotes 740 0.33 Binding ≤ 10μM
KCNA5-3-E Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #3 Of 3), Eukaryotic Eukaryotes 3450 0.29 Binding ≤ 10μM
KCNN4-2-E Intermediate Conductance Calcium-activated Potassium Channel Protein 4 (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM

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) 4.50 10.91 -12.46 0 5 0 62 350.37 7 ↓

Parameters Provided:

target.name = KCNA3-3-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'KCNA3-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=KCNA3-3-E&target.type=B10&filter.purchasability=purchasable

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