ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13799355

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	4	0.35	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	8100	0.21	Binding ≤ 10μM
TRY1-1-E	Trypsin I (cluster #1 Of 5), Eukaryotic	Eukaryotes	41	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FA10_HUMAN	P00742	Coagulation Factor X, Human	4.1	0.35	Binding ≤ 1μM
TRY1_HUMAN	P07477	Trypsin I, Human	41	0.30	Binding ≤ 1μM
FA10_HUMAN	P00742	Coagulation Factor X, Human	4.1	0.35	Binding ≤ 10μM
THRB_HUMAN	P00734	Thrombin, Human	8100	0.21	Binding ≤ 10μM
TRY1_HUMAN	P07477	Trypsin I, Human	41	0.30	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)	1.25	3.51	-52.09	7	10	1	175	479.542	6	↓ MOL2 SDF SMILES Flexibase

13799358

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	4	0.35	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	8100	0.21	Binding ≤ 10μM
TRY1-1-E	Trypsin I (cluster #1 Of 5), Eukaryotic	Eukaryotes	41	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FA10_HUMAN	P00742	Coagulation Factor X, Human	4.1	0.35	Binding ≤ 1μM
TRY1_HUMAN	P07477	Trypsin I, Human	41	0.30	Binding ≤ 1μM
FA10_HUMAN	P00742	Coagulation Factor X, Human	4.1	0.35	Binding ≤ 10μM
THRB_HUMAN	P00734	Thrombin, Human	8100	0.21	Binding ≤ 10μM
TRY1_HUMAN	P07477	Trypsin I, Human	41	0.30	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)	1.25	3.51	-50.2	7	10	1	175	479.542	6	↓ MOL2 SDF SMILES Flexibase

13799361

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	3	0.33	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	7400	0.20	Binding ≤ 10μM
TRY1-1-E	Trypsin I (cluster #1 Of 5), Eukaryotic	Eukaryotes	45	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FA10_HUMAN	P00742	Coagulation Factor X, Human	2.5	0.33	Binding ≤ 1μM
TRY1_HUMAN	P07477	Trypsin I, Human	45	0.29	Binding ≤ 1μM
FA10_HUMAN	P00742	Coagulation Factor X, Human	2.5	0.33	Binding ≤ 10μM
THRB_HUMAN	P00734	Thrombin, Human	7400	0.20	Binding ≤ 10μM
TRY1_HUMAN	P07477	Trypsin I, Human	45	0.29	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)	0.85	2.82	-51.57	7	11	1	185	509.568	8	↓ MOL2 SDF SMILES Flexibase

13799364

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	3	0.33	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	7400	0.20	Binding ≤ 10μM
TRY1-1-E	Trypsin I (cluster #1 Of 5), Eukaryotic	Eukaryotes	45	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FA10_HUMAN	P00742	Coagulation Factor X, Human	2.5	0.33	Binding ≤ 1μM
TRY1_HUMAN	P07477	Trypsin I, Human	45	0.29	Binding ≤ 1μM
FA10_HUMAN	P00742	Coagulation Factor X, Human	2.5	0.33	Binding ≤ 10μM
THRB_HUMAN	P00734	Thrombin, Human	7400	0.20	Binding ≤ 10μM
TRY1_HUMAN	P07477	Trypsin I, Human	45	0.29	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)	0.85	2.73	-50.7	7	11	1	185	509.568	8	↓ MOL2 SDF SMILES Flexibase

13799367

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	3	0.32	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	8400	0.19	Binding ≤ 10μM
TRY1-1-E	Trypsin I (cluster #1 Of 5), Eukaryotic	Eukaryotes	40	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FA10_HUMAN	P00742	Coagulation Factor X, Human	0.8	0.34	Binding ≤ 1μM
TRY1_HUMAN	P07477	Trypsin I, Human	25	0.29	Binding ≤ 1μM
FA10_HUMAN	P00742	Coagulation Factor X, Human	0.8	0.34	Binding ≤ 10μM
THRB_HUMAN	P00734	Thrombin, Human	5000	0.20	Binding ≤ 10μM
TRY1_HUMAN	P07477	Trypsin I, Human	25	0.29	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)	1.23	3.79	-51.26	7	11	1	185	523.595	9	↓ MOL2 SDF SMILES Flexibase

13799369

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	3	0.32	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	8400	0.19	Binding ≤ 10μM
TRY1-1-E	Trypsin I (cluster #1 Of 5), Eukaryotic	Eukaryotes	40	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FA10_HUMAN	P00742	Coagulation Factor X, Human	0.8	0.34	Binding ≤ 1μM
TRY1_HUMAN	P07477	Trypsin I, Human	25	0.29	Binding ≤ 1μM
FA10_HUMAN	P00742	Coagulation Factor X, Human	0.8	0.34	Binding ≤ 10μM
THRB_HUMAN	P00734	Thrombin, Human	5000	0.20	Binding ≤ 10μM
TRY1_HUMAN	P07477	Trypsin I, Human	25	0.29	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)	1.23	3.7	-50.47	7	11	1	185	523.595	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 228676
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 = 228676 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=228676&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": "228676"        

    });
</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

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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