ZINC 12

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Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

23358135

Analogs

23358138

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	1	0.29	Binding ≤ 10μM
THRB-4-E	Prothrombin (cluster #4 Of 8), Eukaryotic	Eukaryotes	280	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FA10_HUMAN	P00742	Coagulation Factor X, Human	0.64	0.30	Binding ≤ 1μM
THRB_HUMAN	P00734	Thrombin, Human	280	0.21	Binding ≤ 1μM
FA10_HUMAN	P00742	Coagulation Factor X, Human	0.64	0.30	Binding ≤ 10μM
THRB_HUMAN	P00734	Thrombin, Human	280	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.57	11.44	-57.09	4	9	1	110	588.614	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.57	10.02	-14.87	3	9	0	105	587.606	6	↓ MOL2 SDF SMILES Flexibase

23358138

Analogs

23358135

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	1	0.29	Binding ≤ 10μM
THRB-4-E	Prothrombin (cluster #4 Of 8), Eukaryotic	Eukaryotes	230	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FA10_HUMAN	P00742	Coagulation Factor X, Human	0.71	0.29	Binding ≤ 1μM
THRB_HUMAN	P00734	Thrombin, Human	230	0.21	Binding ≤ 1μM
FA10_HUMAN	P00742	Coagulation Factor X, Human	0.71	0.29	Binding ≤ 10μM
THRB_HUMAN	P00734	Thrombin, Human	230	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.17	14.06	-46.32	3	9	1	98	602.641	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.17	13.83	-41.47	3	9	1	98	602.641	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.17	11.59	-13.5	2	9	0	97	601.633	6	↓ MOL2 SDF SMILES Flexibase

38576901

Analogs

38578936
38662545
34014207

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	0	0.00	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	191	0.27	Binding ≤ 10μM
Z102222-1-O	Plasma (cluster #1 Of 1), Other	Other	1	0.36	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FA10_HUMAN	P00742	Coagulation Factor X, Human	0.1	0.40	Binding ≤ 1μM
THRB_HUMAN	P00734	Thrombin, Human	191	0.27	Binding ≤ 1μM
FA10_HUMAN	P00742	Coagulation Factor X, Human	0.1	0.40	Binding ≤ 10μM
THRB_HUMAN	P00734	Thrombin, Human	191	0.27	Binding ≤ 10μM
Z102222	Z102222	Plasma	1.3	0.36	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)	4.64	13.6	-44.1	1	6	1	52	485.53	7	↓ MOL2 SDF SMILES Flexibase

38577915

Analogs

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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	1	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FA10_HUMAN	P00742	Coagulation Factor X, Human	1.1	0.35	Binding ≤ 1μM
FA10_HUMAN	P00742	Coagulation Factor X, Human	1.1	0.35	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)	4.30	12.62	-39.8	2	7	1	77	494.497	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.30	12.21	-15.16	1	7	0	76	493.489	6	↓ MOL2 SDF SMILES Flexibase

38578936

Analogs

38662545
40865714
34014207

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	0	0.00	Binding ≤ 10μM
Z102222-1-O	Plasma (cluster #1 Of 1), Other	Other	2	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FA10_HUMAN	P00742	Coagulation Factor X, Human	0.1	0.38	Binding ≤ 1μM
FA10_HUMAN	P00742	Coagulation Factor X, Human	0.1	0.38	Binding ≤ 10μM
Z102222	Z102222	Plasma	1.9	0.33	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)	5.40	14.98	-42.27	1	6	1	52	513.584	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15235
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 = 15235 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15235&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": "15235"        

    });
</script>

ZINC 12

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results