ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

27316913

Analogs

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FIBB-1-E	Fibrinogen Beta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.29	Binding ≤ 10μM
ITA2B-1-E	Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.29	Binding ≤ 10μM
ITA2B-1-E	Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.29	Binding ≤ 10μM
ITAV-1-E	Vitronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.29	Binding ≤ 10μM
ITB3-1-E	Integrin Beta-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.29	Binding ≤ 10μM
ITB3-1-E	Integrin Beta-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.29	Binding ≤ 10μM
ITB5-1-E	Integrin Beta-5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.29	Binding ≤ 10μM
ITA2B-1-E	Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic	Eukaryotes	90	0.24	Functional ≤ 10μM
ITB3-1-E	Integrin Beta-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	90	0.24	Functional ≤ 10μM
Z104292-1-O	Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other	Other	4	0.29	Binding ≤ 10μM
Z50587-4-O	Homo Sapiens (cluster #4 Of 9), Other	Other	90	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FIBB_HUMAN	P02675	Fibrinogen Beta Chain, Human	3.5	0.29	Binding ≤ 1μM
ITA2B_HUMAN	P08514	Integrin Alpha-IIb, Human	4	0.29	Binding ≤ 1μM
Z104292	Z104292	Integrin Alpha-V/beta-3	3.5	0.29	Binding ≤ 1μM
ITB3_HUMAN	P05106	Integrin Beta-3, Human	4	0.29	Binding ≤ 1μM
ITB5_HUMAN	P18084	Integrin Beta-5, Human	3.5	0.29	Binding ≤ 1μM
ITAV_HUMAN	P06756	Vitronectin Receptor Alpha, Human	3.5	0.29	Binding ≤ 1μM
FIBB_HUMAN	P02675	Fibrinogen Beta Chain, Human	3.5	0.29	Binding ≤ 10μM
ITA2B_HUMAN	P08514	Integrin Alpha-IIb, Human	4	0.29	Binding ≤ 10μM
Z104292	Z104292	Integrin Alpha-V/beta-3	3.5	0.29	Binding ≤ 10μM
ITB3_HUMAN	P05106	Integrin Beta-3, Human	4	0.29	Binding ≤ 10μM
ITB5_HUMAN	P18084	Integrin Beta-5, Human	3.5	0.29	Binding ≤ 10μM
ITAV_HUMAN	P06756	Vitronectin Receptor Alpha, Human	3.5	0.29	Binding ≤ 10μM
Z50587	Z50587	Homo Sapiens	57	0.25	Functional ≤ 10μM
ITA2B_HUMAN	P08514	Integrin Alpha-IIb, Human	90	0.24	Functional ≤ 10μM
ITB3_HUMAN	P05106	Integrin Beta-3, Human	90	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.21	7.16	-89.88	8	13	0	214	601.711	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.21	6.04	-58.69	9	13	1	211	602.719	6	↓ MOL2 SDF SMILES Flexibase

27316918

Analogs

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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	4	0.29	Binding ≤ 10μM
ITA2B-1-E	Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic	Eukaryotes	8750	0.17	Binding ≤ 10μM
ITB3-1-E	Integrin Beta-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.29	Binding ≤ 10μM
ITB3-1-E	Integrin Beta-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8750	0.17	Binding ≤ 10μM
ITA2B-1-E	Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic	Eukaryotes	90	0.24	Functional ≤ 10μM
ITB3-1-E	Integrin Beta-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	90	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ITA2B_HUMAN	P08514	Integrin Alpha-IIb, Human	4	0.29	Binding ≤ 1μM
ITB3_HUMAN	P05106	Integrin Beta-3, Human	4	0.29	Binding ≤ 1μM
ITA2B_HUMAN	P08514	Integrin Alpha-IIb, Human	4	0.29	Binding ≤ 10μM
ITB3_HUMAN	P05106	Integrin Beta-3, Human	4	0.29	Binding ≤ 10μM
ITA2B_HUMAN	P08514	Integrin Alpha-IIb, Human	90	0.24	Functional ≤ 10μM
ITB3_HUMAN	P05106	Integrin Beta-3, Human	90	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.21	7.25	-104.66	8	13	0	214	601.711	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.21	6.11	-62.65	9	13	1	211	602.719	6	↓ MOL2 SDF SMILES Flexibase

27316922

Analogs

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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	4	0.29	Binding ≤ 10μM
ITA2B-1-E	Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.26	Binding ≤ 10μM
ITB3-1-E	Integrin Beta-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.29	Binding ≤ 10μM
ITB3-1-E	Integrin Beta-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.26	Binding ≤ 10μM
ITA2B-1-E	Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic	Eukaryotes	90	0.24	Functional ≤ 10μM
ITB3-1-E	Integrin Beta-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	90	0.24	Functional ≤ 10μM
Z50588-3-O	Canis Familiaris (cluster #3 Of 7), Other	Other	600	0.21	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ITA2B_HUMAN	P08514	Integrin Alpha-IIb, Human	4	0.29	Binding ≤ 1μM
ITB3_HUMAN	P05106	Integrin Beta-3, Human	4	0.29	Binding ≤ 1μM
ITA2B_HUMAN	P08514	Integrin Alpha-IIb, Human	4	0.29	Binding ≤ 10μM
ITB3_HUMAN	P05106	Integrin Beta-3, Human	4	0.29	Binding ≤ 10μM
Z50588	Z50588	Canis Familiaris	600	0.21	Functional ≤ 10μM
ITA2B_HUMAN	P08514	Integrin Alpha-IIb, Human	90	0.24	Functional ≤ 10μM
ITB3_HUMAN	P05106	Integrin Beta-3, Human	90	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.21	7.53	-93.68	8	13	0	214	601.711	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.21	6.41	-63.23	9	13	1	211	602.719	6	↓ MOL2 SDF SMILES Flexibase

27316928

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	0.29	Binding ≤ 10μM
ITA2B-1-E	Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.29	Binding ≤ 10μM
ITB3-1-E	Integrin Beta-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.29	Binding ≤ 10μM
ITB3-1-E	Integrin Beta-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.29	Binding ≤ 10μM
ITA2B-1-E	Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic	Eukaryotes	90	0.24	Functional ≤ 10μM
ITB3-1-E	Integrin Beta-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	90	0.24	Functional ≤ 10μM
Z50588-3-O	Canis Familiaris (cluster #3 Of 7), Other	Other	90	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ITA2B_HUMAN	P08514	Integrin Alpha-IIb, Human	4	0.29	Binding ≤ 1μM
ITB3_HUMAN	P05106	Integrin Beta-3, Human	4	0.29	Binding ≤ 1μM
ITA2B_HUMAN	P08514	Integrin Alpha-IIb, Human	4	0.29	Binding ≤ 10μM
ITB3_HUMAN	P05106	Integrin Beta-3, Human	4	0.29	Binding ≤ 10μM
Z50588	Z50588	Canis Familiaris	90	0.24	Functional ≤ 10μM
ITA2B_HUMAN	P08514	Integrin Alpha-IIb, Human	90	0.24	Functional ≤ 10μM
ITB3_HUMAN	P05106	Integrin Beta-3, Human	90	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.21	6.77	-88.58	8	13	0	214	601.711	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.21	5.65	-54.47	9	13	1	211	602.719	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11589
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 = 11589 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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    window.zinc.embed('zinc-link', {
        "ring.id": "11589"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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