ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	230	0.44	Binding ≤ 10μM
LT4R1-1-E	Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	210	0.45	Binding ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	90	0.47	Binding ≤ 10μM
LOX5-2-E	Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic	Eukaryotes	100	0.47	Functional ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic	Eukaryotes	90	0.47	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	830	0.41	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)	3.52	-3.22	-9.52	2	4	0	58	299.399	3	↓ MOL2 SDF SMILES Flexibase

7874

Analogs

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Vendors

Chembo Pharma
- KB-280751
Chemstep
- 83211

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	270	0.42	Binding ≤ 10μM
LT4R1-1-E	Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	100	0.45	Binding ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	810	0.39	Binding ≤ 10μM
LOX5-2-E	Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic	Eukaryotes	100	0.45	Functional ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.36	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	500	0.40	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)	3.89	-3	-9.13	2	4	0	58	313.426	4	↓ MOL2 SDF SMILES Flexibase

7873

Analogs

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Vendors

Chembo Pharma
- KB-280752
Chemstep
- 83212

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LT4R1-1-E	Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	100	0.45	Binding ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	390	0.41	Binding ≤ 10μM
LOX5-2-E	Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic	Eukaryotes	230	0.42	Functional ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic	Eukaryotes	650	0.39	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)	3.89	-3.09	-10.9	2	4	0	58	313.426	4	↓ MOL2 SDF SMILES Flexibase

5389

Analogs

13524645

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And 33 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	640	0.51	Binding ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic	Eukaryotes	24	0.63	Functional ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	3300	0.45	Functional ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	4500	0.44	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)	1.56	9.62	-54.16	0	4	-1	58	227.243	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	10.13	-73.47	1	4	0	59	228.251	4	↓ MOL2 SDF SMILES Flexibase

36242168

Analogs

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Popular Name: ast ast

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Vendors

Tetrahedron Building Blocks
- TS68394

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	13	0.61	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)	1.94	8.83	-80.36	1	4	0	59	260.318	3	↓ MOL2 SDF SMILES Flexibase

13437583

Analogs

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Popular Name: A-66900 A-66900

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TA2R-1-E	Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8200	0.34	Binding ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	49	0.49	Binding ≤ 10μM
TA2R-1-E	Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	8200	0.34	Functional ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic	Eukaryotes	26	0.51	Functional ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	250	0.44	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)	3.56	11.14	-47.47	0	3	-1	53	280.347	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	11.78	-67.86	1	3	0	54	281.355	7	↓ MOL2 SDF SMILES Flexibase

1538600

Analogs

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Popular Name: grel grel

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Vendors

Tetrahedron Building Blocks
- TS72472

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TA2R-1-E	Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	19	0.33	Binding ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.36	Binding ≤ 10μM
TA2R-1-E	Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	19	0.33	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	1000	0.25	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)	4.61	11.84	-53.71	1	6	-1	99	483.997	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.61	12.31	-71.13	2	6	0	100	485.005	11	↓ MOL2 SDF SMILES Flexibase

1536934

Analogs

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Popular Name: Ridogrel Ridogrel

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TA2R-1-E	Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	5200	0.28	Binding ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	30	0.41	Binding ≤ 10μM
TA2R-1-E	Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	8000	0.27	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 1), Other	Other	3300	0.30	Binding ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	2830	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)	3.32	3.26	-51.83	0	5	-1	74	365.331	9	↓ MOL2 SDF SMILES Flexibase

2019975

Analogs

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Popular Name: grel grel

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Vendors

Tetrahedron Building Blocks
- TS54455

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	51	0.49	Binding ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.60	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)	3.56	1.54	-48.41	0	3	-1	53	280.347	7	↓ MOL2 SDF SMILES Flexibase

5161529

Analogs

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Vendors

Chembo Pharma
- KB-245465

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	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)	4.64	11.76	-51.65	0	4	-1	58	355.845	7	↓ MOL2 SDF SMILES Flexibase

13209880

Analogs

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Popular Name: CGS-13080 CGS-13080

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Vendors

AKOS (make-on-demand)
- AKOS000277708

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH1-3-E	Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic	Eukaryotes	10000	0.41	Binding ≤ 10μM
PGH2-3-E	Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic	Eukaryotes	10000	0.41	Binding ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.70	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)	1.93	9.15	-51.6	0	4	-1	57	231.275	6	↓ MOL2 SDF SMILES Flexibase

36242081

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	32	0.62	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)	1.54	9.6	-54.47	0	4	-1	58	227.243	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	10.12	-70.04	1	4	0	59	228.251	4	↓ MOL2 SDF SMILES Flexibase

13738520

Analogs

39127700
39127704
39127718
39127724
39127726

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Vendors

Chembo Pharma
- KB-280754
Chemstep
- 83149

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	910	0.38	Binding ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	10	0.51	Binding ≤ 10μM
LOX5-2-E	Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic	Eukaryotes	100	0.45	Functional ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.45	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 1), Other	Other	100	0.45	Binding ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	560	0.40	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)	3.89	6.05	-8.81	2	4	0	58	313.426	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	6.34	-37.24	3	4	1	59	314.434	4	↓ MOL2 SDF SMILES Flexibase

36242042

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	1600	0.48	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)	1.33	9.24	-53.7	0	4	-1	58	227.243	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	9.75	-63.75	1	4	0	59	228.251	4	↓ MOL2 SDF SMILES Flexibase

36242129

Analogs

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Vendors

Otava (Virtual)
- 1784379

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	86	0.71	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)	1.93	7.2	-46.75	0	3	-1	53	192.238	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	7.66	-62.59	1	3	0	54	193.246	6	↓ MOL2 SDF SMILES Flexibase

13450004

Analogs

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Popular Name: DNC004505 DNC004505

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Vendors

Ark Pharm Building Blocks
- AK-68842

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	6746	0.43	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	28	0.62	Binding ≤ 10μM
PDE3A-1-E	Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic	Eukaryotes	4400	0.44	Binding ≤ 10μM
PDE3B-1-E	Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic	Eukaryotes	4400	0.44	Binding ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	540	0.52	Binding ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1950	0.47	ADME/T ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	540	0.52	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)	2.33	5.32	-9.52	1	3	0	42	224.263	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	5.61	-42.78	2	3	1	43	225.271	1	↓ MOL2 SDF SMILES Flexibase

27562496

Analogs

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Vendors

Otava (Virtual)
- 1758750

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	800	0.41	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)	3.04	10.28	-41.51	2	4	1	48	306.817	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	9.8	-15.89	1	4	0	47	305.809	8	↓ MOL2 SDF SMILES Flexibase

27562499

Analogs

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Vendors

Otava (Virtual)
- 1764220

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	700	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)	2.75	9.5	-15.18	1	4	0	47	325.334	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	9.98	-42.82	2	4	1	48	326.342	8	↓ MOL2 SDF SMILES Flexibase

12546492

Analogs

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And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	550	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)	2.17	8.06	-12.15	1	4	0	47	355.179	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	8.58	-40.91	2	4	1	48	356.187	5	↓ MOL2 SDF SMILES Flexibase

27564702

Analogs

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Vendors

Otava (Virtual)
- 1758737

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	5000	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)	2.03	8.24	-16.77	1	4	0	47	277.755	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	8.72	-43.16	2	4	1	48	278.763	6	↓ MOL2 SDF SMILES Flexibase

13745251

Analogs

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Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

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Vendors

And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	4000	0.36	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)	1.96	7.95	-15.17	1	4	0	47	297.28	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	8.47	-44.51	2	4	1	48	298.288	6	↓ MOL2 SDF SMILES Flexibase

27562505

Analogs

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Vendors

Otava (Virtual)
- 1758742

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	5000	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)	2.54	9.02	-14.61	1	4	0	47	291.782	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	9.5	-42	2	4	1	48	292.79	7	↓ MOL2 SDF SMILES Flexibase

1802775

Analogs

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Popular Name:

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Vendors

Vitas-M
- STK158912
eMolecules
- 1471290
Alinda
- IBS-C0000239
Asinex
- BAS05602596
Enamine
- Z30217488

And 10 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	300	0.43	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)	2.90	-1.41	-13.67	1	4	0	46	319.817	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.65	-1.13	-40.94	2	4	1	48	320.825	5	↓ MOL2 SDF SMILES Flexibase

3453620

Analogs

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Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	400	0.50	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)	2.65	7.78	-40.75	2	4	1	48	394.112	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	7.27	-11.76	1	4	0	47	393.104	5	↓ MOL2 SDF SMILES Flexibase

25990290

Analogs

37987464
37987465
37987466
37987467

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	8000	0.38	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)	1.14	6.36	-16.46	1	5	0	60	278.743	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	6.84	-42.93	2	5	1	61	279.751	6	↓ MOL2 SDF SMILES Flexibase

13130244

Analogs

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Popular Name:

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Vendors

And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	600	0.51	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)	1.78	7.07	-39.12	2	4	1	48	270.765	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	6.56	-11.11	1	4	0	47	269.757	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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

    });
</script>