UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[(1S)-1-[[1-[(2-bromo-4-chloro-phenyl)methyl]indoline-7-carbonyl]amino]ethyl]benzoic 4-[(1S)-1-[[1-[(2-bromo-4-chloro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PE2R4-1-E Prostanoid EP4 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.38 Binding ≤ 10μM
PE2R4-1-E Prostanoid EP4 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PE2R4_HUMAN P35408 Prostanoid EP4 Receptor, Human 2.3 0.38 Binding ≤ 1μM
PE2R4_HUMAN P35408 Prostanoid EP4 Receptor, Human 2.3 0.38 Binding ≤ 10μM
PE2R4_HUMAN P35408 Prostanoid EP4 Receptor, Human 8.3 0.35 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) 5.86 13.14 -49.95 1 5 -1 72 512.811 6 ↓

Analogs

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Popular Name: 4-[(1S)-1-[[1-[(4-carbamoylphenyl)methyl]indoline-7-carbonyl]amino]ethyl]benzoic 4-[(1S)-1-[[1-[(4-carbamoylpheny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PE2R4-1-E Prostanoid EP4 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.32 Binding ≤ 10μM
PE2R4-1-E Prostanoid EP4 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 73 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PE2R4_HUMAN P35408 Prostanoid EP4 Receptor, Human 30 0.32 Binding ≤ 1μM
PE2R4_HUMAN P35408 Prostanoid EP4 Receptor, Human 30 0.32 Binding ≤ 10μM
PE2R4_HUMAN P35408 Prostanoid EP4 Receptor, Human 73 0.30 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) 3.26 9.69 -55.76 3 7 -1 116 442.495 7 ↓

Analogs

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Popular Name: 4-[(1S)-1-[[1-[(4-carboxyphenyl)methyl]indoline-7-carbonyl]amino]ethyl]benzoic 4-[(1S)-1-[[1-[(4-carboxyphenyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PE2R4-1-E Prostanoid EP4 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 54 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PE2R4_HUMAN P35408 Prostanoid EP4 Receptor, Human 54 0.31 Binding ≤ 1μM
PE2R4_HUMAN P35408 Prostanoid EP4 Receptor, Human 54 0.31 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) 4.36 13.48 -110.5 1 7 -2 113 442.471 7 ↓

Parameters Provided:

ring.id = 464266
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 = 464266 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=464266&filter.purchasability=annotated

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