UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[3-[(7-methoxy-4-quinolyl)oxymethyl]-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]-N-methyl-benzamide 4-[3-[(7-methoxy-4-quinolyl)oxym…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MET-1-E Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MET_HUMAN P08581 Hepatocyte Growth Factor Receptor, Human 6 0.35 Binding ≤ 1μM
MET_HUMAN P08581 Hepatocyte Growth Factor Receptor, Human 6 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) 3.15 8.02 -22.7 1 9 0 104 440.463 6 ↓
Mid Mid (pH 6-8) 3.15 8.43 -48.53 2 9 1 105 441.471 6 ↓

Analogs

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Popular Name: 2-fluoro-4-[3-[(7-methoxy-4-quinolyl)oxymethyl]-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]-N-methyl-benza 2-fluoro-4-[3-[(7-methoxy-4-quin…

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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) 3.24 8.08 -24.72 1 9 0 104 458.453 6 ↓
Mid Mid (pH 6-8) 3.24 8.5 -52.36 2 9 1 105 459.461 6 ↓

Analogs

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Popular Name: 2-chloro-4-[3-[(7-methoxy-4-quinolyl)oxymethyl]-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]-N-methyl-benza 2-chloro-4-[3-[(7-methoxy-4-quin…

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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) 3.75 8.52 -22.56 1 9 0 104 474.908 6 ↓
Mid Mid (pH 6-8) 3.75 8.93 -49.83 2 9 1 105 475.916 6 ↓

Parameters Provided:

ring.id = 77000
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 77000 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=77000&filter.purchasability=annotated

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