ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C1R-1-E	Complement C1r (cluster #1 Of 1), Eukaryotic	Eukaryotes	1400	0.46	Binding ≤ 10μM
C1S-1-E	Complement C1s (cluster #1 Of 1), Eukaryotic	Eukaryotes	1250	0.46	Binding ≤ 10μM
KLK1-1-E	Kallikrein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	9890	0.39	Binding ≤ 10μM
PLMN-1-E	Plasminogen (cluster #1 Of 2), Eukaryotic	Eukaryotes	6680	0.40	Binding ≤ 10μM
THRB-4-E	Prothrombin (cluster #4 Of 8), Eukaryotic	Eukaryotes	510	0.49	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)	4.24	1.15	-8.83	0	3	0	43	349.127	1	↓ MOL2 SDF SMILES Flexibase

1490578

Analogs

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Popular Name: DPC 423 DPC 423

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Vendors

Chembo Pharma
- KB-65316

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	150	0.26	Binding ≤ 10μM
FA9-1-E	Coagulation Factor IX (cluster #1 Of 1), Eukaryotic	Eukaryotes	2200	0.21	Binding ≤ 10μM
KLK1-2-E	Kallikrein 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	61	0.27	Binding ≤ 10μM
KLKB1-1-E	Plasma Kallikrein (cluster #1 Of 3), Eukaryotic	Eukaryotes	61	0.27	Binding ≤ 10μM
PROC-1-E	Vitamin K-dependent Protein C (cluster #1 Of 1), Eukaryotic	Eukaryotes	1800	0.22	Binding ≤ 10μM
THRB-4-E	Prothrombin (cluster #4 Of 8), Eukaryotic	Eukaryotes	6000	0.20	Binding ≤ 10μM
TRY1-1-E	Trypsin I (cluster #1 Of 5), Eukaryotic	Eukaryotes	60	0.27	Binding ≤ 10μM
TRY2-1-E	Trypsin II (cluster #1 Of 3), Eukaryotic	Eukaryotes	60	0.27	Binding ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	150	0.26	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)	4.45	-1.53	-64.17	4	7	1	108	533.527	7	↓ MOL2 SDF SMILES Flexibase

13646511

Analogs

34025326

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Vendors

American Custom Chemicals Corp.
- HCH0316435
Chembo Pharma
- KB-65276

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	0.36	Binding ≤ 10μM
THRB-4-E	Prothrombin (cluster #4 Of 8), Eukaryotic	Eukaryotes	2760	0.24	Binding ≤ 10μM
THRB-1-E	Thrombin (cluster #1 Of 1), Eukaryotic	Eukaryotes	420	0.27	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)	5.58	13.43	-41.46	2	6	1	65	484.045	6	↓ MOL2 SDF SMILES Flexibase

3952416

Analogs

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Popular Name: YM60828 YM60828

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Vendors

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	2	0.32	Binding ≤ 10μM
THRB-4-E	Prothrombin (cluster #4 Of 8), Eukaryotic	Eukaryotes	8	0.30	Binding ≤ 10μM
TRY1-1-E	Trypsin I (cluster #1 Of 5), Eukaryotic	Eukaryotes	159	0.25	Binding ≤ 10μM
TRY2-1-E	Trypsin II (cluster #1 Of 3), Eukaryotic	Eukaryotes	63	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)	1.40	-6.86	-92.71	6	10	1	167	538.65	10	↓ MOL2 SDF SMILES Flexibase

28238972

Analogs

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Vendors

American Custom Chemicals Corp.
- HCH0316431
Chembo Pharma
- KB-65314

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	2	0.33	Binding ≤ 10μM
KLK1-1-E	Kallikrein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	9700	0.19	Binding ≤ 10μM
THRB-4-E	Prothrombin (cluster #4 Of 8), Eukaryotic	Eukaryotes	5500	0.20	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)	6.70	16.5	-37.08	2	5	1	51	514.024	6	↓ MOL2 SDF SMILES Flexibase

477315

Analogs

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Popular Name:

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Vendors

And 9 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE-1-E	Neutrophil Elastase (cluster #1 Of 3), Eukaryotic	Eukaryotes	21	0.54	Binding ≤ 10μM
THRB-4-E	Prothrombin (cluster #4 Of 8), Eukaryotic	Eukaryotes	4800	0.37	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)	1.71	5.24	-10.55	0	6	0	63	276.292	4	↓ MOL2 SDF SMILES Flexibase

1910616

Analogs

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Popular Name: Dabigatran Dabigatran

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Vendors

And 9 More

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	3760	0.22	Binding ≤ 10μM
PLMN-1-E	Plasminogen (cluster #1 Of 2), Eukaryotic	Eukaryotes	1695	0.23	Binding ≤ 10μM
THRB-4-E	Prothrombin (cluster #4 Of 8), Eukaryotic	Eukaryotes	9	0.32	Binding ≤ 10μM
TRY1-1-E	Trypsin I (cluster #1 Of 5), Eukaryotic	Eukaryotes	50	0.29	Binding ≤ 10μM
TRY2-1-E	Trypsin II (cluster #1 Of 3), Eukaryotic	Eukaryotes	50	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)	0.97	-4.39	-75.96	5	10	0	154	471.521	9	↓ MOL2 SDF SMILES Flexibase

1902827

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CI-1031 CI-1031

Find On: PubMed — Wikipedia — Google

Vendors

Toronto Research Chemicals
- F335500

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-4-E	Prothrombin (cluster #4 Of 8), Eukaryotic	Eukaryotes	2000	0.21	Binding ≤ 10μM
TRY1-1-E	Trypsin I (cluster #1 Of 5), Eukaryotic	Eukaryotes	280	0.24	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)	0.41	-5.19	-105.82	6	11	1	163	527.508	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = THRB-4-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'THRB-4-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=THRB-4-E&target.type=B10&filter.purchasability=purchasable

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', {
        "target.name": "THRB-4-E",        
        "target.type": "B10"        

    });
</script>