ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36107639

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
FA10-1-E	Coagulation Factor X (cluster #1 Of 2), Eukaryotic	Eukaryotes	2500	0.25	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	6	0.36	Binding ≤ 10μM
TRY1-3-E	Trypsin I (cluster #3 Of 5), Eukaryotic	Eukaryotes	791	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
THRB_HUMAN	P00734	Thrombin, Human	1.01	0.39	Binding ≤ 1μM
TRY1_HUMAN	P07477	Trypsin I, Human	791	0.27	Binding ≤ 1μM
FA10_HUMAN	P00742	Coagulation Factor X, Human	2500	0.25	Binding ≤ 10μM
THRB_HUMAN	P00734	Thrombin, Human	1.01	0.39	Binding ≤ 10μM
TRY1_HUMAN	P07477	Trypsin I, Human	791	0.27	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.13	-0	-54.8	7	10	1	167	466.584	8	↓ MOL2 SDF SMILES Flexibase

36107641

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
FA10-1-E	Coagulation Factor X (cluster #1 Of 2), Eukaryotic	Eukaryotes	2500	0.25	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	6	0.36	Binding ≤ 10μM
TRY1-3-E	Trypsin I (cluster #3 Of 5), Eukaryotic	Eukaryotes	791	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
THRB_HUMAN	P00734	Thrombin, Human	1.01	0.39	Binding ≤ 1μM
TRY1_HUMAN	P07477	Trypsin I, Human	791	0.27	Binding ≤ 1μM
FA10_HUMAN	P00742	Coagulation Factor X, Human	2500	0.25	Binding ≤ 10μM
THRB_HUMAN	P00734	Thrombin, Human	1.01	0.39	Binding ≤ 10μM
TRY1_HUMAN	P07477	Trypsin I, Human	791	0.27	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.13	-0.19	-53.03	7	10	1	167	466.584	8	↓ MOL2 SDF SMILES Flexibase

36107644

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
FA10-1-E	Coagulation Factor X (cluster #1 Of 2), Eukaryotic	Eukaryotes	2500	0.24	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	286	0.28	Binding ≤ 10μM
TRY2-1-E	Trypsin II (cluster #1 Of 3), Eukaryotic	Eukaryotes	293	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
THRB_HUMAN	P00734	Thrombin, Human	286	0.28	Binding ≤ 1μM
TRY2_BOVIN	Q29463	Trypsin II, Bovin	293	0.28	Binding ≤ 1μM
FA10_HUMAN	P00742	Coagulation Factor X, Human	2500	0.24	Binding ≤ 10μM
THRB_HUMAN	P00734	Thrombin, Human	286	0.28	Binding ≤ 10μM
TRY2_BOVIN	Q29463	Trypsin II, Bovin	293	0.28	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.05	1.24	-53.65	7	10	1	167	480.611	8	↓ MOL2 SDF SMILES Flexibase

36107645

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
FA10-1-E	Coagulation Factor X (cluster #1 Of 2), Eukaryotic	Eukaryotes	2500	0.24	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	286	0.28	Binding ≤ 10μM
TRY2-1-E	Trypsin II (cluster #1 Of 3), Eukaryotic	Eukaryotes	293	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
THRB_HUMAN	P00734	Thrombin, Human	286	0.28	Binding ≤ 1μM
TRY2_BOVIN	Q29463	Trypsin II, Bovin	293	0.28	Binding ≤ 1μM
FA10_HUMAN	P00742	Coagulation Factor X, Human	2500	0.24	Binding ≤ 10μM
THRB_HUMAN	P00734	Thrombin, Human	286	0.28	Binding ≤ 10μM
TRY2_BOVIN	Q29463	Trypsin II, Bovin	293	0.28	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.05	1.29	-54.91	7	10	1	167	480.611	8	↓ MOL2 SDF SMILES Flexibase

36107655

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
FA10-1-E	Coagulation Factor X (cluster #1 Of 2), Eukaryotic	Eukaryotes	2500	0.25	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	157	0.30	Binding ≤ 10μM
TRY1-3-E	Trypsin I (cluster #3 Of 5), Eukaryotic	Eukaryotes	467	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
THRB_HUMAN	P00734	Thrombin, Human	157	0.30	Binding ≤ 1μM
TRY1_HUMAN	P07477	Trypsin I, Human	467	0.28	Binding ≤ 1μM
FA10_HUMAN	P00742	Coagulation Factor X, Human	2500	0.25	Binding ≤ 10μM
THRB_HUMAN	P00734	Thrombin, Human	157	0.30	Binding ≤ 10μM
TRY1_HUMAN	P07477	Trypsin I, Human	467	0.28	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.13	0.9	-59.74	7	10	1	167	466.584	8	↓ MOL2 SDF SMILES Flexibase

36107657

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
FA10-1-E	Coagulation Factor X (cluster #1 Of 2), Eukaryotic	Eukaryotes	2500	0.25	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	157	0.30	Binding ≤ 10μM
TRY1-3-E	Trypsin I (cluster #3 Of 5), Eukaryotic	Eukaryotes	467	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
THRB_HUMAN	P00734	Thrombin, Human	157	0.30	Binding ≤ 1μM
TRY1_HUMAN	P07477	Trypsin I, Human	467	0.28	Binding ≤ 1μM
FA10_HUMAN	P00742	Coagulation Factor X, Human	2500	0.25	Binding ≤ 10μM
THRB_HUMAN	P00734	Thrombin, Human	157	0.30	Binding ≤ 10μM
TRY1_HUMAN	P07477	Trypsin I, Human	467	0.28	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.13	0.72	-58.51	7	10	1	167	466.584	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 52005
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 = 52005 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=52005&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "52005"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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