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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13986542

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: TAK-442 TAK-442

Find On: PubMed — Wikipedia — Google

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	4	0.37	Binding ≤ 10μM
FA9-1-E	Coagulation Factor IX (cluster #1 Of 1), Eukaryotic	Eukaryotes	4500	0.23	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	1200	0.26	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)	2.11	5.22	-21.63	2	8	0	107	479.986	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.18	4.09	-51.74	3	8	1	112	480.994	5	↓ MOL2 SDF SMILES Flexibase

1490578

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DPC 423 DPC 423

Find On: PubMed — Wikipedia — Google

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

2006270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SN-429 SN-429

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-65315

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
FA9-1-E	Coagulation Factor IX (cluster #1 Of 1), Eukaryotic	Eukaryotes	1900	0.24	Binding ≤ 10μM
THRB-8-E	Prothrombin (cluster #8 Of 8), Eukaryotic	Eukaryotes	300	0.27	Binding ≤ 10μM
TRY1-1-E	Trypsin I (cluster #1 Of 5), Eukaryotic	Eukaryotes	16	0.32	Binding ≤ 10μM
TRY2-1-E	Trypsin II (cluster #1 Of 3), Eukaryotic	Eukaryotes	16	0.32	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)	2.03	4.68	-44.4	7	9	1	159	475.554	6	↓ MOL2 SDF SMILES Flexibase

45357357

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-71428

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	960	0.27	Binding ≤ 10μM
FA9-1-E	Coagulation Factor IX (cluster #1 Of 1), Eukaryotic	Eukaryotes	29	0.34	Binding ≤ 10μM
UROK-2-E	Urokinase-type Plasminogen Activator (cluster #2 Of 4), Eukaryotic	Eukaryotes	250	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)	4.25	8.39	-38.54	6	6	1	102	431.541	7	↓ MOL2 SDF SMILES Flexibase

45357359

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-71428

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	960	0.27	Binding ≤ 10μM
FA9-1-E	Coagulation Factor IX (cluster #1 Of 1), Eukaryotic	Eukaryotes	29	0.34	Binding ≤ 10μM
UROK-2-E	Urokinase-type Plasminogen Activator (cluster #2 Of 4), Eukaryotic	Eukaryotes	250	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)	4.25	8.46	-39.61	6	6	1	102	431.541	7	↓ MOL2 SDF SMILES Flexibase

17086

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC003658 DNC003658

Find On: PubMed — Wikipedia — Google

Vendors

Tractus
- TRA0026686

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FA9-1-E	Coagulation Factor IX (cluster #1 Of 1), Eukaryotic	Eukaryotes	950	0.65	Binding ≤ 10μM
UROK-3-E	Urokinase-type Plasminogen Activator (cluster #3 Of 4), Eukaryotic	Eukaryotes	79	0.76	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)	2.57	4.78	-31.11	4	2	1	52	303.148	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = FA9-1-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 'FA9-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=FA9-1-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": "FA9-1-E",        
        "target.type": "B10"        

    });
</script>