UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36160578
36160578
36160584
36160584
36160589
36160589

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Popular Name: N-benzyl-N-[(1R,3S)-3-[[N-[(4-fluorophenyl)carbamoyl]-3-(2-morpholinoethoxy)anilino]methyl]cyclohexy N-benzyl-N-[(1R,3S)-3-[[N-[(4-fl…

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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 772 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 772 0.18 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 772 0.18 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) 7.45 16.19 -19.45 1 8 0 74 644.832 12 ↓
Mid Mid (pH 6-8) 7.45 18.46 -54.33 2 8 1 76 645.84 12 ↓

Analogs

36160584
36160584
36160589
36160589
36160574
36160574

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-[(1S,3S)-3-[[N-[(4-fluorophenyl)carbamoyl]-3-(2-morpholinoethoxy)anilino]methyl]cyclohexy N-benzyl-N-[(1S,3S)-3-[[N-[(4-fl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 772 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 772 0.18 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 772 0.18 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) 7.45 15.07 -20.56 1 8 0 74 644.832 12 ↓
Mid Mid (pH 6-8) 7.45 17.34 -59.61 2 8 1 76 645.84 12 ↓

Analogs

36160589
36160589
36160574
36160574

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-[(1R,3R)-3-[[N-[(4-fluorophenyl)carbamoyl]-3-(2-morpholinoethoxy)anilino]methyl]cyclohexy N-benzyl-N-[(1R,3R)-3-[[N-[(4-fl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 772 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 772 0.18 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 772 0.18 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) 7.45 15.1 -18.71 1 8 0 74 644.832 12 ↓
Mid Mid (pH 6-8) 7.45 17.38 -52.39 2 8 1 76 645.84 12 ↓

Analogs

36160574
36160574

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-[(1S,3R)-3-[[N-[(4-fluorophenyl)carbamoyl]-3-(2-morpholinoethoxy)anilino]methyl]cyclohexy N-benzyl-N-[(1S,3R)-3-[[N-[(4-fl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 772 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 772 0.18 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 772 0.18 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) 7.45 15.74 -19.41 1 8 0 74 644.832 12 ↓
Mid Mid (pH 6-8) 7.45 18 -53.39 2 8 1 76 645.84 12 ↓

Parameters Provided:

ring.id = 78177
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 = 78177 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=78177&filter.purchasability=annotated

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