UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[[2-[2-(4-piperidyl)ethyl]thieno[2,3-d]thiophene-5-carbonyl]amino]propanoic 3-[[2-[2-(4-piperidyl)ethyl]thie…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.37 Functional ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.37 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 600 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50587 Z50587 Homo Sapiens 500 0.37 Functional ≤ 10μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 500 0.37 Functional ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 500 0.37 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) 2.69 7.07 -83.91 3 5 0 86 366.508 7 ↓

Analogs

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Popular Name: (2S)-2-methanesulfonamido-3-[[5-[2-(4-piperidyl)ethyl]thieno[4,5-b]thiophene-2-carbonyl]amino]propan (2S)-2-methanesulfonamido-3-[[5-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.38 Functional ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 14 0.38 Functional ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 14 0.38 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) 0.11 3.39 -78.8 4 8 0 132 459.615 9 ↓

Analogs

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Popular Name: (2S)-2-(butylsulfonylamino)-3-[[5-[2-(4-piperidyl)ethyl]thieno[4,5-b]thiophene-2-carbonyl]amino]prop (2S)-2-(butylsulfonylamino)-3-[[…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.37 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.37 Binding ≤ 10μM
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.35 Functional ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.35 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 3 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 3 0.37 Binding ≤ 1μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 3 0.37 Binding ≤ 1μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 3 0.37 Binding ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 3 0.37 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 10 0.35 Functional ≤ 10μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 10 0.35 Functional ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 10 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) 1.55 5.84 -78.58 4 8 0 132 501.696 12 ↓

Analogs

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Popular Name: (2S)-2-(2-ethoxyethylsulfonylamino)-3-[[5-[2-(4-piperidyl)ethyl]thieno[4,5-b]thiophene-2-carbonyl]am (2S)-2-(2-ethoxyethylsulfonylami…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.34 Functional ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 1.1 0.38 Binding ≤ 1μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 1.1 0.38 Binding ≤ 1μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 1.1 0.38 Binding ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 1.1 0.38 Binding ≤ 10μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 10 0.34 Functional ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 10 0.34 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) 0.47 4.31 -81.12 4 9 0 141 517.695 13 ↓

Parameters Provided:

ring.id = 228428
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 = 228428 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=228428&filter.purchasability=annotated

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