UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36160536
36160536
36160542
36160542
36160548
36160548

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Popular Name: N-benzyl-2,2-dimethyl-N-[(1R,3S)-3-[[N-(phenylcarbamoyl)-3-(2-pyrrolidin-1-ylethoxy)anilino]methyl]c N-benzyl-2,2-dimethyl-N-[(1R,3S)…

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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 21 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 21 0.24 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 21 0.24 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) 7.84 20.02 -49.58 2 7 1 66 611.851 12 ↓
Hi High (pH 8-9.5) 7.84 17.52 -17.75 1 7 0 65 610.843 12 ↓

Analogs

36160542
36160542
36160548
36160548
36160532
36160532

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2,2-dimethyl-N-[(1S,3S)-3-[[N-(phenylcarbamoyl)-3-(2-pyrrolidin-1-ylethoxy)anilino]methyl]c N-benzyl-2,2-dimethyl-N-[(1S,3S)…

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 21 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 21 0.24 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 21 0.24 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) 7.84 18.96 -54.51 2 7 1 66 611.851 12 ↓
Hi High (pH 8-9.5) 7.84 16.44 -18.56 1 7 0 65 610.843 12 ↓

Analogs

36160548
36160548
36160532
36160532

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2,2-dimethyl-N-[(1R,3R)-3-[[N-(phenylcarbamoyl)-3-(2-pyrrolidin-1-ylethoxy)anilino]methyl]c N-benzyl-2,2-dimethyl-N-[(1R,3R)…

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 21 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 21 0.24 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 21 0.24 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) 7.84 18.98 -49.06 2 7 1 66 611.851 12 ↓
Hi High (pH 8-9.5) 7.84 16.47 -18.22 1 7 0 65 610.843 12 ↓

Analogs

36160532
36160532

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2,2-dimethyl-N-[(1S,3R)-3-[[N-(phenylcarbamoyl)-3-(2-pyrrolidin-1-ylethoxy)anilino]methyl]c N-benzyl-2,2-dimethyl-N-[(1S,3R)…

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 21 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 21 0.24 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 21 0.24 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) 7.84 19.58 -49.45 2 7 1 66 611.851 12 ↓
Hi High (pH 8-9.5) 7.84 17.09 -18.07 1 7 0 65 610.843 12 ↓

Parameters Provided:

ring.id = 78132
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 = 78132 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=78132&filter.purchasability=annotated

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