UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PD 90780 PD 90780

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TNR16-1-E Low Affinity Neurotrophin Receptor P75NTR (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.35 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) 2.29 -0.21 -62.66 1 8 -1 108 361.337 3 ↓

Analogs

33992410
33992410

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Popular Name: 6-Amino-4-oxo-1,4-dihydroquinoline-2-carboxylic acid 6-Amino-4-oxo-1,4-dihydroquinoli…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TNR16-1-E Low Affinity Neurotrophin Receptor P75NTR (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 0.51 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) -0.26 1.76 -46.78 3 5 -1 99 203.177 1 ↓

Analogs

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Popular Name: 2-[(2-hydroxyethyl)amino]-5-nitro-2,3-dihydro-1H-benzo[de]isoquinoline-1,3-dione 2-[(2-hydroxyethyl)amino]-5-nitr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTRK1-1-E Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic Eukaryotes 5880 0.33 Binding ≤ 10μM
TNR16-1-E Low Affinity Neurotrophin Receptor P75NTR (cluster #1 Of 1), Eukaryotic Eukaryotes 3720 0.35 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) 1.10 -3.43 -17.58 2 8 0 117 301.258 4 ↓

Parameters Provided:

target.name = TNR16-1-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 'TNR16-1-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=TNR16-1-E&target.type=B10&filter.purchasability=purchasable

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