UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36160555
36160555
36160563
36160563
36160568
36160568

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,3S)-3-[benzyl(2,2-dimethylpropanoyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-pyrrolidin-1-y N-[[(1R,3S)-3-[benzyl(2,2-dimeth…

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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 29 0.23 Binding ≤ 10μM
MTLR-1-E Motilin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 72 0.22 Binding ≤ 10μM
MTLR-1-E Motilin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 638 0.19 Functional ≤ 10μM
MTLR-1-E Motilin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 990 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 29 0.23 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 29 0.23 Binding ≤ 10μM
MTLR_HUMAN O43193 Motilin Receptor, Human 24 0.24 Functional ≤ 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) 7.69 18.99 -45.97 1 6 1 54 614.826 12 ↓
Hi High (pH 8-9.5) 7.69 16.49 -18.48 0 6 0 53 613.818 12 ↓

Analogs

36160563
36160563
36160568
36160568
36160528
36160528

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1S,3R)-3-[benzyl(2,2-dimethylpropanoyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-pyrrolidin-1-y N-[[(1S,3R)-3-[benzyl(2,2-dimeth…

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 10 0.25 Binding ≤ 10μM
MTLR-1-E Motilin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 29 0.23 Binding ≤ 10μM
MTLR-1-E Motilin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.25 Functional ≤ 10μM
MTLR-1-E Motilin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 990 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 10 0.25 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 10 0.25 Binding ≤ 10μM
MTLR_HUMAN O43193 Motilin Receptor, Human 338 0.20 Functional ≤ 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) 7.69 19.37 -46.93 1 6 1 54 614.826 12 ↓
Hi High (pH 8-9.5) 7.69 16.88 -19.48 0 6 0 53 613.818 12 ↓

Analogs

36160568
36160568
36160528
36160528

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1S,3S)-3-[benzyl(2,2-dimethylpropanoyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-pyrrolidin-1-y N-[[(1S,3S)-3-[benzyl(2,2-dimeth…

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 29 0.23 Binding ≤ 10μM
MTLR-1-E Motilin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 990 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 29 0.23 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 29 0.23 Binding ≤ 10μM
MTLR_HUMAN O43193 Motilin Receptor, Human 24 0.24 Functional ≤ 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) 7.69 19.95 -46.08 1 6 1 54 614.826 12 ↓
Hi High (pH 8-9.5) 7.69 17.45 -10.02 0 6 0 53 613.818 12 ↓

Analogs

36160528
36160528

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,3R)-3-[benzyl(2,2-dimethylpropanoyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-pyrrolidin-1-y N-[[(1R,3R)-3-[benzyl(2,2-dimeth…

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 29 0.23 Binding ≤ 10μM
MTLR-1-E Motilin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 990 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 29 0.23 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 29 0.23 Binding ≤ 10μM
MTLR_HUMAN O43193 Motilin Receptor, Human 24 0.24 Functional ≤ 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) 7.69 18.42 -46.16 1 6 1 54 614.826 12 ↓
Hi High (pH 8-9.5) 7.69 15.91 -20.3 0 6 0 53 613.818 12 ↓

Parameters Provided:

ring.id = 78129
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 = 78129 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=78129&filter.purchasability=annotated

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