UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: tert-butyl tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 7400 0.20 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80583 Z80583 Vero (Kidney Cells) 7400 0.20 ADME/T ≤ 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) 1.97 7.02 -18.81 3 9 0 139 492.528 6 ↓
Hi High (pH 8-9.5) 2.89 5.87 -48.94 2 9 -1 145 491.52 6 ↓
Hi High (pH 8-9.5) 1.97 7.82 -60.45 2 9 -1 142 491.52 6 ↓

Analogs

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Popular Name: (4Z,12bS)-4-[[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]methylene]-5-hydroxy-12b-methyl-1,2-dihydroben (4Z,12bS)-4-[[[(2E)-3,7-dimethyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50136-1-O Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #1 Of 3), Other Other 620 0.24 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 8600 0.20 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50136 Z50136 Plasmodium Falciparum (isolate FcB1 / Columbia) 620 0.24 Functional ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 8600 0.20 ADME/T ≤ 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) 4.67 12.78 -13.89 2 6 0 101 485.58 6 ↓
Hi High (pH 8-9.5) 4.67 13.59 -59.44 1 6 -1 103 484.572 6 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.01 7.36 -19.07 2 8 0 127 421.405 4 ↓
Hi High (pH 8-9.5) 1.01 8.16 -59.77 1 8 -1 130 420.397 4 ↓
Mid Mid (pH 6-8) 1.93 6.28 -51.02 1 8 -1 133 420.397 4 ↓

Parameters Provided:

ring.id = 465916
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 = 465916 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=465916&filter.purchasability=annotated

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