ZINC 12

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Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36107627

Analogs

36176492

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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	240	0.23	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	4800	0.19	Binding ≤ 10μM
TRY1-3-E	Trypsin I (cluster #3 Of 5), Eukaryotic	Eukaryotes	2800	0.19	Binding ≤ 10μM
TRY2-1-E	Trypsin II (cluster #1 Of 3), Eukaryotic	Eukaryotes	2800	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FA10_HUMAN	P00742	Coagulation Factor X, Human	240	0.23	Binding ≤ 1μM
FA10_HUMAN	P00742	Coagulation Factor X, Human	240	0.23	Binding ≤ 10μM
THRB_HUMAN	P00734	Thrombin, Human	4800	0.19	Binding ≤ 10μM
TRY1_HUMAN	P07477	Trypsin I, Human	2800	0.19	Binding ≤ 10μM
TRY2_HUMAN	P07478	Trypsin II, Human	2800	0.19	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)	6.11	16.21	-50.61	5	6	1	107	532.664	11	↓ MOL2 SDF SMILES Flexibase

36107629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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	120	0.24	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	7200	0.18	Binding ≤ 10μM
TRY1-3-E	Trypsin I (cluster #3 Of 5), Eukaryotic	Eukaryotes	2700	0.19	Binding ≤ 10μM
TRY2-1-E	Trypsin II (cluster #1 Of 3), Eukaryotic	Eukaryotes	2700	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FA10_HUMAN	P00742	Coagulation Factor X, Human	120	0.24	Binding ≤ 1μM
FA10_HUMAN	P00742	Coagulation Factor X, Human	120	0.24	Binding ≤ 10μM
THRB_HUMAN	P00734	Thrombin, Human	7200	0.18	Binding ≤ 10μM
TRY1_HUMAN	P07477	Trypsin I, Human	2700	0.19	Binding ≤ 10μM
TRY2_HUMAN	P07478	Trypsin II, Human	2700	0.19	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)	6.09	16.2	-50.56	5	6	1	107	532.664	11	↓ MOL2 SDF SMILES Flexibase

36107630

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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	90	0.25	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	9000	0.18	Binding ≤ 10μM
TRY1-3-E	Trypsin I (cluster #3 Of 5), Eukaryotic	Eukaryotes	3100	0.19	Binding ≤ 10μM
TRY2-1-E	Trypsin II (cluster #1 Of 3), Eukaryotic	Eukaryotes	3100	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FA10_HUMAN	P00742	Coagulation Factor X, Human	90	0.25	Binding ≤ 1μM
FA10_HUMAN	P00742	Coagulation Factor X, Human	90	0.25	Binding ≤ 10μM
THRB_HUMAN	P00734	Thrombin, Human	9000	0.18	Binding ≤ 10μM
TRY1_HUMAN	P07477	Trypsin I, Human	3100	0.19	Binding ≤ 10μM
TRY2_HUMAN	P07478	Trypsin II, Human	3100	0.19	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)	6.06	16.19	-49.65	5	6	1	107	532.664	11	↓ MOL2 SDF SMILES Flexibase

36107631

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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	90	0.23	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	3500	0.18	Binding ≤ 10μM
TRY1-3-E	Trypsin I (cluster #3 Of 5), Eukaryotic	Eukaryotes	2900	0.18	Binding ≤ 10μM
TRY2-1-E	Trypsin II (cluster #1 Of 3), Eukaryotic	Eukaryotes	2900	0.18	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FA10_HUMAN	P00742	Coagulation Factor X, Human	90	0.23	Binding ≤ 1μM
FA10_HUMAN	P00742	Coagulation Factor X, Human	90	0.23	Binding ≤ 10μM
THRB_HUMAN	P00734	Thrombin, Human	3500	0.18	Binding ≤ 10μM
TRY1_HUMAN	P07477	Trypsin I, Human	2900	0.18	Binding ≤ 10μM
TRY2_HUMAN	P07478	Trypsin II, Human	2900	0.18	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)	5.70	14.48	-53.14	5	8	1	125	578.689	13	↓ MOL2 SDF SMILES Flexibase

36107633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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	80	0.24	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	2700	0.19	Binding ≤ 10μM
TRY1-3-E	Trypsin I (cluster #3 Of 5), Eukaryotic	Eukaryotes	2900	0.19	Binding ≤ 10μM
TRY2-1-E	Trypsin II (cluster #1 Of 3), Eukaryotic	Eukaryotes	2900	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FA10_HUMAN	P00742	Coagulation Factor X, Human	80	0.24	Binding ≤ 1μM
FA10_HUMAN	P00742	Coagulation Factor X, Human	80	0.24	Binding ≤ 10μM
THRB_HUMAN	P00734	Thrombin, Human	2700	0.19	Binding ≤ 10μM
TRY1_HUMAN	P07477	Trypsin I, Human	2900	0.19	Binding ≤ 10μM
TRY2_HUMAN	P07478	Trypsin II, Human	2900	0.19	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)	5.72	14.84	-51.7	5	7	1	116	548.663	12	↓ MOL2 SDF SMILES Flexibase

36107653

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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	110	0.24	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	2400	0.19	Binding ≤ 10μM
TRY1-1-E	Trypsin I (cluster #1 Of 5), Eukaryotic	Eukaryotes	2200	0.19	Binding ≤ 10μM
TRY2-1-E	Trypsin II (cluster #1 Of 3), Eukaryotic	Eukaryotes	2200	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FA10_HUMAN	P00742	Coagulation Factor X, Human	110	0.24	Binding ≤ 1μM
FA10_HUMAN	P00742	Coagulation Factor X, Human	110	0.24	Binding ≤ 10μM
THRB_HUMAN	P00734	Thrombin, Human	2400	0.19	Binding ≤ 10μM
TRY1_HUMAN	P07477	Trypsin I, Human	2200	0.19	Binding ≤ 10μM
TRY2_HUMAN	P07478	Trypsin II, Human	2200	0.19	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)	5.70	14.83	-52.87	5	7	1	116	548.663	12	↓ MOL2 SDF SMILES Flexibase

36140667

Analogs

36140670

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	4400	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FA10_HUMAN	P00742	Coagulation Factor X, Human	4400	0.19	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)	4.71	14.35	-43.18	5	6	1	101	531.68	10	↓ MOL2 SDF SMILES Flexibase

36140670

Analogs

36140667

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	4400	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FA10_HUMAN	P00742	Coagulation Factor X, Human	4400	0.19	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)	4.71	14.59	-56.96	5	6	1	101	531.68	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 52000
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 = 52000 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=52000&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": "52000"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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