UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (7S,10R,13R)-13-[(4-hydroxyphenyl)methyl]-10-isopropyl-14-methyl-7-propyl-17-oxa-5,8,11,14-tetrazabi (7S,10R,13R)-13-[(4-hydroxypheny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTLR-1-E Motilin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2777 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 2777 0.19 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) 3.70 8.28 -55.42 5 9 1 121 553.724 5 ↓
Mid Mid (pH 6-8) 3.70 5.22 -15.1 4 9 0 120 552.716 5 ↓

Analogs

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Popular Name: (7S,10R,13R)-13-[(4-hydroxyphenyl)methyl]-7-isobutyl-10-isopropyl-8-methyl-17-oxa-5,8,11,14-tetrazab (7S,10R,13R)-13-[(4-hydroxypheny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTLR-1-E Motilin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 222 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 222 0.23 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 222 0.23 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) 3.91 7.93 -63.12 5 9 1 125 567.751 5 ↓
Mid Mid (pH 6-8) 3.91 6.85 -14.82 4 9 0 120 566.743 5 ↓

Analogs

14210459
14210459

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Popular Name: (7S,10R,13R)-13-[(4-hydroxyphenyl)methyl]-10-isopropyl-7-propyl-17-oxa-5,8,11,14-tetrazabicyclo[16.4 (7S,10R,13R)-13-[(4-hydroxypheny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTLR-1-E Motilin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 55 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 55 0.26 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 55 0.26 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) 3.46 6.56 -49.06 6 9 1 133 539.697 5 ↓
Mid Mid (pH 6-8) 3.46 5.32 -10.95 5 9 0 129 538.689 5 ↓

Analogs

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Popular Name: (7S,10R,13R)-14-acetyl-13-[(4-hydroxyphenyl)methyl]-10-isopropyl-7-propyl-17-oxa-5,8,11,14-tetrazabi (7S,10R,13R)-14-acetyl-13-[(4-hy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTLR-1-E Motilin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6391 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 6391 0.17 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) 3.06 8.55 -15.42 4 10 0 137 580.726 5 ↓

Parameters Provided:

ring.id = 78216
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 = 78216 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=78216&filter.purchasability=annotated

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