ZINC 12

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	1700	0.19	Binding ≤ 10μM
KLKB1-1-E	Plasma Kallikrein (cluster #1 Of 3), Eukaryotic	Eukaryotes	7200	0.17	Binding ≤ 10μM
PLMN-2-E	Plasminogen (cluster #2 Of 2), Eukaryotic	Eukaryotes	390	0.21	Binding ≤ 10μM
ST14-1-E	Matriptase (cluster #1 Of 1), Eukaryotic	Eukaryotes	320	0.21	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	490	0.21	Binding ≤ 10μM
TRY1-4-E	Trypsin I (cluster #4 Of 5), Eukaryotic	Eukaryotes	37	0.24	Binding ≤ 10μM
TRYG1-1-E	Tryptase Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	6300	0.17	Binding ≤ 10μM
UROK-2-E	Urokinase-type Plasminogen Activator (cluster #2 Of 4), Eukaryotic	Eukaryotes	410	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)	4.30	10.74	-41.24	5	10	1	148	614.833	12	↓ MOL2 SDF SMILES Flexibase

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

3807172

Analogs

3917722
4096592

Draw Identity 99% 90% 80% 70%

Popular Name: Argatroban Argatroban

Find On: PubMed — Wikipedia — Google

Vendors

And 19 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	1	0.36	Binding ≤ 10μM
TRY1-3-E	Trypsin I (cluster #3 Of 5), Eukaryotic	Eukaryotes	5000	0.21	Binding ≤ 10μM
THRB-1-E	Thrombin (cluster #1 Of 1), Eukaryotic	Eukaryotes	38	0.30	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)	-0.78	6.76	-106.51	7	11	0	182	508.645	10	↓ MOL2 SDF SMILES Flexibase

3917722

Analogs

4096592
37263673
37263674
3807172

Draw Identity 99% 90% 80% 70%

Popular Name: Argatroban Argatroban

Find On: PubMed — Wikipedia — Google

Vendors

And 14 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	1	0.36	Binding ≤ 10μM
TRY1-3-E	Trypsin I (cluster #3 Of 5), Eukaryotic	Eukaryotes	5000	0.21	Binding ≤ 10μM
THRB-1-E	Thrombin (cluster #1 Of 1), Eukaryotic	Eukaryotes	38	0.30	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)	-0.78	6.67	-107.97	7	11	0	182	508.645	10	↓ MOL2 SDF SMILES Flexibase

64527030

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

American Custom Chemicals Corp.
- AAA0008244
Toronto Research Chemicals
- T006750

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	26	0.30	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	3	0.34	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)	-0.50	7.05	-77.8	6	10	0	154	477.569	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.50	7.51	-87.34	7	10	1	155	478.577	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.50	8.32	-110.06	8	10	2	160	479.585	9	↓ MOL2 SDF SMILES Flexibase

57001

Analogs

4245610
32218440
32218441
32218442
32218443

Draw Identity 99% 90% 80% 70%

Popular Name: Captopril Captopril

Find On: PubMed — Wikipedia — Google

Vendors

And 37 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACE-1-E	Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic	Eukaryotes	23	0.76	Binding ≤ 10μM
ACE-1-E	Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic	Eukaryotes	70	0.72	Binding ≤ 10μM
ACE2-1-E	Angiotensin-converting Enzyme 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.80	Binding ≤ 10μM
AMPB-1-E	Aminopeptidase B (cluster #1 Of 2), Eukaryotic	Eukaryotes	2000	0.57	Binding ≤ 10μM
AMPE-1-E	Aminopeptidase A (cluster #1 Of 2), Eukaryotic	Eukaryotes	2000	0.57	Binding ≤ 10μM
AMPN-1-E	Aminopeptidase N (cluster #1 Of 5), Eukaryotic	Eukaryotes	2000	0.57	Binding ≤ 10μM
LKHA4-2-E	Leukotriene A4 Hydrolase (cluster #2 Of 2), Eukaryotic	Eukaryotes	70	0.72	Binding ≤ 10μM
RENI-1-E	Renin (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.87	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	48	0.73	Binding ≤ 10μM
DAPE-1-B	Succinyl-diaminopimelate Desuccinylase (cluster #1 Of 1), Bacterial	Bacteria	3300	0.55	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)	-1.09	5.14	-56.41	0	4	-1	60	216.282	3	↓ MOL2 SDF SMILES Flexibase

1487441

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: L-375378 L-375378

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-300428

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	1	0.42	Binding ≤ 10μM
TRY1-1-E	Trypsin I (cluster #1 Of 5), Eukaryotic	Eukaryotes	1800	0.27	Binding ≤ 10μM
TRY2-1-E	Trypsin II (cluster #1 Of 3), Eukaryotic	Eukaryotes	1800	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)	1.23	7.32	-45.79	5	8	1	116	407.498	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	6.88	-17.19	4	8	0	115	406.49	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.23	7.69	-79.08	6	8	2	117	408.506	8	↓ MOL2 SDF SMILES Flexibase

11677837

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Apixaban Apixaban

Find On: PubMed — Wikipedia — Google

Vendors

And 13 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	0	0.00	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	3100	0.23	Binding ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	329	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)	1.78	-1.89	-17.12	2	9	0	111	459.506	5	↓ MOL2 SDF SMILES Flexibase

37184

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE-3-E	Neutrophil Elastase (cluster #3 Of 3), Eukaryotic	Eukaryotes	6	0.77	Binding ≤ 10μM
KLKB1-1-E	Plasma Kallikrein (cluster #1 Of 3), Eukaryotic	Eukaryotes	6600	0.48	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	6900	0.48	Binding ≤ 10μM
UROK-1-E	Urokinase-type Plasminogen Activator (cluster #1 Of 4), Eukaryotic	Eukaryotes	2500	0.52	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)	2.63	2.54	-5.1	0	3	0	35	224.622	1	↓ MOL2 SDF SMILES Flexibase

37156

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC007639 DNC007639

Find On: PubMed — Wikipedia — Google

Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE-3-E	Neutrophil Elastase (cluster #3 Of 3), Eukaryotic	Eukaryotes	104	0.65	Binding ≤ 10μM
KLKB1-1-E	Plasma Kallikrein (cluster #1 Of 3), Eukaryotic	Eukaryotes	5700	0.49	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	2800	0.52	Binding ≤ 10μM
UROK-1-E	Urokinase-type Plasminogen Activator (cluster #1 Of 4), Eukaryotic	Eukaryotes	2600	0.52	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)	3.14	1.67	-6.47	0	3	0	34	241.077	1	↓ MOL2 SDF SMILES Flexibase

3814057

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-63840

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	8	0.31	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)	-0.59	-9.99	-74.27	7	12	1	190	546.655	14	↓ MOL2 SDF SMILES Flexibase

29125652

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-66518

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	0.34	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	1000	0.23	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)	-0.05	3.88	-50.81	6	12	1	180	557.078	12	↓ MOL2 SDF SMILES Flexibase

26665352

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Bachem
- H-3916

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	0	0.00	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)	-2.99	5.81	-73.34	8	10	0	179	418.498	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.12	6.18	-100.16	9	10	1	183	419.506	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.12	4.82	-79.35	8	10	0	182	418.498	10	↓ MOL2 SDF SMILES Flexibase

3920966

Analogs

14113515

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-73551

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	7	0.30	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	3100	0.20	Binding ≤ 10μM
TRY1-1-E	Trypsin I (cluster #1 Of 5), Eukaryotic	Eukaryotes	98	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)	1.42	5.3	-48.98	7	11	1	189	536.59	9	↓ MOL2 SDF SMILES Flexibase

14113515

Analogs

3920966

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-73551

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	7	0.30	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	3100	0.20	Binding ≤ 10μM
TRY1-1-E	Trypsin I (cluster #1 Of 5), Eukaryotic	Eukaryotes	98	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)	1.42	5.28	-51.08	7	11	1	189	536.59	9	↓ MOL2 SDF SMILES Flexibase

590184

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

American Custom Chemicals Corp.
- HCH0316568
Chembo Pharma
- KB-19281

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	5	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)	1.43	-1.96	-16.95	2	8	0	101	452.824	8	↓ MOL2 SDF SMILES Flexibase

26376363

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	2	0.39	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)	-1.01	6.4	-50.45	8	9	1	156	451.979	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.14	6.19	-54.4	8	9	1	159	451.979	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.14	6.75	-94.01	9	9	2	160	452.987	11	↓ MOL2 SDF SMILES Flexibase

3936607

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

American Custom Chemicals Corp.
- CCH0012985
Chembo Pharma
- KB-75024

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	47	0.32	Binding ≤ 10μM
FA10-1-E	Coagulation Factor X (cluster #1 Of 2), Eukaryotic	Eukaryotes	47	0.32	Binding ≤ 10μM
PLMN-2-E	Plasminogen (cluster #2 Of 2), Eukaryotic	Eukaryotes	4700	0.23	Binding ≤ 10μM
PROC-1-E	Vitamin K-dependent Protein C (cluster #1 Of 1), Eukaryotic	Eukaryotes	1200	0.26	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	1400	0.26	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	1430	0.26	Binding ≤ 10μM
TRY1-4-E	Trypsin I (cluster #4 Of 5), Eukaryotic	Eukaryotes	850	0.27	Binding ≤ 10μM
TRY2-1-E	Trypsin II (cluster #1 Of 3), Eukaryotic	Eukaryotes	853	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)	1.45	4.78	-43.04	5	8	1	127	453.544	7	↓ MOL2 SDF SMILES Flexibase

37095

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

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	15	0.61	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	51	0.57	Binding ≤ 10μM
UROK-1-E	Urokinase-type Plasminogen Activator (cluster #1 Of 4), Eukaryotic	Eukaryotes	120	0.54	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)	2.61	2.58	-9.44	0	5	0	61	264.668	3	↓ MOL2 SDF SMILES Flexibase

45767

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

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	24	0.44	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	120	0.40	Binding ≤ 10μM
UROK-2-E	Urokinase-type Plasminogen Activator (cluster #2 Of 4), Eukaryotic	Eukaryotes	1100	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)	4.54	10.27	-6.67	0	4	0	52	322.339	3	↓ MOL2 SDF SMILES Flexibase

115253

Analogs

6145401
32373

Draw Identity 99% 90% 80% 70%

Popular Name: DNC007641 DNC007641

Find On: PubMed — Wikipedia — Google

Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE-3-E	Neutrophil Elastase (cluster #3 Of 3), Eukaryotic	Eukaryotes	39	0.47	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	390	0.41	Binding ≤ 10μM
UROK-1-E	Urokinase-type Plasminogen Activator (cluster #1 Of 4), Eukaryotic	Eukaryotes	1500	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)	2.99	0.73	-9.34	1	5	0	63	291.31	3	↓ MOL2 SDF SMILES Flexibase

37157

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 2 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	107	0.54	Binding ≤ 10μM
KLKB1-1-E	Plasma Kallikrein (cluster #1 Of 3), Eukaryotic	Eukaryotes	4400	0.42	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	2800	0.43	Binding ≤ 10μM
UROK-2-E	Urokinase-type Plasminogen Activator (cluster #2 Of 4), Eukaryotic	Eukaryotes	1500	0.45	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)	2.28	3.32	-8.08	0	6	0	80	249.201	2	↓ MOL2 SDF SMILES Flexibase

28822898

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

American Custom Chemicals Corp.
- CCH0013003
Chembo Pharma
- KB-69692

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	0.39	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	3601	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)	4.38	12.72	-54.29	3	5	1	63	473.062	7	↓ MOL2 SDF SMILES Flexibase

3807246

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANT3-1-E	Antithrombin-III Precursor (cluster #1 Of 1), Eukaryotic	Eukaryotes	570	0.24	Binding ≤ 10μM
FA10-1-E	Coagulation Factor X (cluster #1 Of 2), Eukaryotic	Eukaryotes	7900	0.19	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	7	0.31	Binding ≤ 10μM
TRY1-4-E	Trypsin I (cluster #4 Of 5), Eukaryotic	Eukaryotes	690	0.23	Binding ≤ 10μM
TRY2-1-E	Trypsin II (cluster #1 Of 3), Eukaryotic	Eukaryotes	690	0.23	Binding ≤ 10μM
TRY3-1-E	Trypsin III (cluster #1 Of 1), Eukaryotic	Eukaryotes	690	0.23	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)	2.23	6.47	-52.48	6	9	1	147	522.651	9	↓ MOL2 SDF SMILES Flexibase

13507825

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC008921 DNC008921

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	1900	0.26	Binding ≤ 10μM
FA12-1-E	Coagulation Factor XII (cluster #1 Of 1), Eukaryotic	Eukaryotes	180	0.30	Binding ≤ 10μM
KLKB1-3-E	Plasma Kallikrein (cluster #3 Of 3), Eukaryotic	Eukaryotes	31	0.34	Binding ≤ 10μM
TF-1-E	Coagulation Factor III (cluster #1 Of 1), Eukaryotic	Eukaryotes	1500	0.26	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	2500	0.25	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)	-0.34	5.3	-88.32	9	9	2	156	452.987	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.34	3.86	-48.36	8	9	1	151	451.979	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.29	3.81	-67.75	8	9	1	164	451.979	12	↓ MOL2 SDF SMILES Flexibase

13761967

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Anward
- ANW-47142

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	19	0.31	Binding ≤ 10μM
TRY1-3-E	Trypsin I (cluster #3 Of 5), Eukaryotic	Eukaryotes	5000	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)	-0.91	6.99	-82.17	7	11	0	185	508.645	9	↓ MOL2 SDF SMILES Flexibase

13761969

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Anward
- ANW-47142

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	19	0.31	Binding ≤ 10μM
TRY1-3-E	Trypsin I (cluster #3 Of 5), Eukaryotic	Eukaryotes	5000	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)	-0.91	6.88	-81.56	7	11	0	185	508.645	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = THRB-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 'THRB-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=THRB-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": "THRB-1-E",        
        "target.type": "B10"        

    });
</script>