UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[(2E,7S,10R,13R)-13-[(4-hydroxyphenyl)methyl]-6,9,12-trioxo-7-propyl-17-oxa-5,8,11,14-tetrazabicyc 3-[(2E,7S,10R,13R)-13-[(4-hydrox…

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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 4898 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 4898 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) 1.97 6.36 -76.68 6 11 0 173 566.655 7 ↓
Mid Mid (pH 6-8) 1.97 5.25 -60.44 5 11 -1 169 565.647 7 ↓

Analogs

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Popular Name: (2E,7S,10R,13R)-7-(hydroxymethyl)-13-[(4-hydroxyphenyl)methyl]-10-isopropyl-17-oxa-5,8,11,14-tetraza (2E,7S,10R,13R)-7-(hydroxymethyl…

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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 650 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 650 0.23 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 650 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) 1.23 1.11 -53.86 7 10 1 154 525.626 4 ↓
Mid Mid (pH 6-8) 1.23 0.04 -13.38 6 10 0 149 524.618 4 ↓

Analogs

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Popular Name: (2E,7S,10R,13R)-13-benzyl-10-isopropyl-7-propyl-17-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18), (2E,7S,10R,13R)-13-benzyl-10-iso…

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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 78 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 78 0.26 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 78 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) 3.78 8.78 -47.28 5 8 1 113 521.682 5 ↓
Mid Mid (pH 6-8) 3.78 7.73 -8.83 4 8 0 109 520.674 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2E,7S,10R,13R)-13-[(4-hydroxyphenyl)methyl]-10-isopropyl-6,9,12-trioxo-17-oxa-5,8,11,14-tetrazab 2-[(2E,7S,10R,13R)-13-[(4-hydrox…

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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 2553 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 2553 0.20 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) 1.38 5.06 -78.99 6 11 0 173 552.628 5 ↓
Mid Mid (pH 6-8) 1.38 3.92 -54.34 5 11 -1 169 551.62 5 ↓
Lo Low (pH 4.5-6) 1.38 3.07 -57.09 7 11 1 171 553.636 5 ↓

Analogs

36160691
36160691
36160708
36160708
43532543
43532543
44086405
44086405

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,7R,10R,13R)-13-[(4-hydroxyphenyl)methyl]-10-isopropyl-7-propyl-17-oxa-5,8,11,14-tetrazabicyclo[1 (2E,7R,10R,13R)-13-[(4-hydroxyph…

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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 335 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 335 0.23 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 335 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) 3.30 5.57 -51.37 6 9 1 133 537.681 5 ↓
Mid Mid (pH 6-8) 3.30 4.49 -10.92 5 9 0 129 536.673 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,7S,10R,13R)-7-(4-aminobutyl)-13-[(4-hydroxyphenyl)methyl]-10-isopropyl-17-oxa-5,8,11,14-tetrazab (2E,7S,10R,13R)-7-(4-aminobutyl)…

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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 664 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 664 0.21 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 664 0.21 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) 1.72 4.33 -106.84 9 10 2 161 567.731 7 ↓
Mid Mid (pH 6-8) 1.72 3.2 -53.5 8 10 1 156 566.723 7 ↓

Analogs

36160717
36160717

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Popular Name: (2E,7S,10R,13R)-13-[(4-hydroxyphenyl)methyl]-10-isopropyl-7-methyl-17-oxa-5,8,11,14-tetrazabicyclo[1 (2E,7S,10R,13R)-13-[(4-hydroxyph…

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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 1389 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 1389 0.22 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) 2.21 4.28 -52.01 6 9 1 133 509.627 3 ↓
Mid Mid (pH 6-8) 2.21 3.18 -11.46 5 9 0 129 508.619 3 ↓

Analogs

36160713
36160713

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Popular Name: (2E,7S,10R,13R)-13-[(4-hydroxyphenyl)methyl]-10-methyl-7-propyl-17-oxa-5,8,11,14-tetrazabicyclo[16.4 (2E,7S,10R,13R)-13-[(4-hydroxyph…

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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 196 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 196 0.25 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 196 0.25 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) 2.53 4.68 -51.13 6 9 1 133 509.627 4 ↓
Mid Mid (pH 6-8) 2.53 3.64 -11.97 5 9 0 129 508.619 4 ↓

Analogs

36160708
36160708
43532543
43532543
44086405
44086405
36160651
36160651

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,7S,10R,13R)-13-[(4-hydroxyphenyl)methyl]-7-isobutyl-10-isopropyl-17-oxa-5,8,11,14-tetrazabicyclo (2E,7S,10R,13R)-13-[(4-hydroxyph…

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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 62 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 62 0.25 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 62 0.25 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) 3.52 6.52 -52.06 6 9 1 133 551.708 5 ↓
Mid Mid (pH 6-8) 3.52 5.63 -10.78 5 9 0 129 550.7 5 ↓

Analogs

43532543
43532543
44086405
44086405
36160651
36160651
36160691
36160691

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,7S,10R,13R)-13-[(4-hydroxyphenyl)methyl]-10-isopropyl-7-propyl-17-oxa-5,8,11,14-tetrazabicyclo[1 (2E,7S,10R,13R)-13-[(4-hydroxyph…

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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 137 0.25 Binding ≤ 10μM
MTLR-1-E Motilin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 74 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 137 0.25 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 137 0.25 Binding ≤ 10μM
MTLR_HUMAN O43193 Motilin Receptor, Human 74 0.26 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) 3.30 5.93 -51.92 6 9 1 133 537.681 5 ↓
Mid Mid (pH 6-8) 3.30 4.87 -11.04 5 9 0 129 536.673 5 ↓

Parameters Provided:

ring.id = 78202
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 = 78202 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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