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

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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

293947

Analogs

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Popular Name: DNC012809 DNC012809

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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	10000	0.47	Binding ≤ 10μM
THAS-3-E	Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic	Eukaryotes	25	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)	1.74	8.34	-35.71	2	3	1	35	198.249	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	7.82	-10.28	1	3	0	34	197.241	2	↓ MOL2 SDF SMILES Flexibase

509842

Analogs

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Popular Name: DNC011985 DNC011985

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And 1 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE1A-1-E	Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	7000	0.30	Binding ≤ 10μM
PDE1B-1-E	Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	7000	0.30	Binding ≤ 10μM
PDE4A-3-E	Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic	Eukaryotes	7500	0.30	Binding ≤ 10μM
PDE4B-2-E	Phosphodiesterase 4B (cluster #2 Of 2), Eukaryotic	Eukaryotes	7500	0.30	Binding ≤ 10μM
PDE4C-2-E	Phosphodiesterase 4C (cluster #2 Of 2), Eukaryotic	Eukaryotes	7500	0.30	Binding ≤ 10μM
PDE4D-2-E	Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic	Eukaryotes	7500	0.30	Binding ≤ 10μM
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	310	0.38	Binding ≤ 10μM
THAS-2-E	Thromboxane-A Synthase (cluster #2 Of 3), Eukaryotic	Eukaryotes	830	0.35	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	1800	0.34	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)	3.74	-1.52	-9.48	1	4	0	50	312.376	4	↓ MOL2 SDF SMILES Flexibase

5903

Analogs

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Popular Name: DNC011971 DNC011971

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE4A-3-E	Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic	Eukaryotes	9000	0.29	Binding ≤ 10μM
PDE4B-2-E	Phosphodiesterase 4B (cluster #2 Of 2), Eukaryotic	Eukaryotes	9000	0.29	Binding ≤ 10μM
PDE4C-2-E	Phosphodiesterase 4C (cluster #2 Of 2), Eukaryotic	Eukaryotes	9000	0.29	Binding ≤ 10μM
PDE4D-2-E	Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic	Eukaryotes	9000	0.29	Binding ≤ 10μM
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	450	0.37	Binding ≤ 10μM
THAS-2-E	Thromboxane-A Synthase (cluster #2 Of 3), Eukaryotic	Eukaryotes	5800	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)	3.96	10.03	-9.85	1	4	0	51	312.376	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	10.38	-26.17	2	4	1	52	313.384	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

34677951

Analogs

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Popular Name: Dazoxiben Dazoxiben

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And 9 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-3-E	Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic	Eukaryotes	1500	0.48	Binding ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1500	0.48	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	2280	0.46	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)	1.59	8.41	-71.23	1	5	0	68	232.239	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	7.9	-51.26	0	5	-1	67	231.231	5	↓ MOL2 SDF SMILES Flexibase

13741955

Analogs

13741956

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CLTR1-1-E	Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	940	0.23	Binding ≤ 10μM
CLTR1-1-E	Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2200	0.22	Binding ≤ 10μM
CLTR2-1-E	Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2007	0.22	Binding ≤ 10μM
CLTR2-1-E	Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.21	Binding ≤ 10μM
Q864F1-1-E	Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1580	0.23	Binding ≤ 10μM
THAS-2-E	Thromboxane-A Synthase (cluster #2 Of 3), Eukaryotic	Eukaryotes	10000	0.19	Binding ≤ 10μM
CLTR1-1-E	Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.27	Functional ≤ 10μM
CLTR1-1-E	Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	510	0.24	Functional ≤ 10μM
CLTR2-1-E	Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.27	Functional ≤ 10μM
CLTR2-1-E	Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	510	0.24	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	35	0.29	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	940	0.23	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)	4.77	10.26	-59.01	2	9	-1	146	497.52	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.77	11.27	-106.46	1	9	-2	149	496.512	12	↓ MOL2 SDF SMILES Flexibase

13741956

Analogs

13741955

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CLTR1-1-E	Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	940	0.23	Binding ≤ 10μM
CLTR1-1-E	Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2200	0.22	Binding ≤ 10μM
CLTR2-1-E	Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2007	0.22	Binding ≤ 10μM
CLTR2-1-E	Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.21	Binding ≤ 10μM
Q864F1-1-E	Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1580	0.23	Binding ≤ 10μM
THAS-2-E	Thromboxane-A Synthase (cluster #2 Of 3), Eukaryotic	Eukaryotes	10000	0.19	Binding ≤ 10μM
CLTR1-1-E	Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.27	Functional ≤ 10μM
CLTR1-1-E	Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	510	0.24	Functional ≤ 10μM
CLTR2-1-E	Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.27	Functional ≤ 10μM
CLTR2-1-E	Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	510	0.24	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	35	0.29	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	940	0.23	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)	4.77	10.26	-59.18	2	9	-1	146	497.52	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.77	11.27	-106.59	1	9	-2	149	496.512	12	↓ MOL2 SDF SMILES Flexibase

13437583

Analogs

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Popular Name: A-66900 A-66900

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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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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

20253728

Analogs

34652791
34674782
34674824

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-3-E	Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic	Eukaryotes	3500	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)	1.41	7.72	-10.18	0	4	0	51	213.24	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	8.24	-40.33	1	4	1	52	214.248	4	↓ 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

35877948

Analogs

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Popular Name: Dazmegrel Dazmegrel

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And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-2-E	Thromboxane-A Synthase (cluster #2 Of 3), Eukaryotic	Eukaryotes	28	0.50	Binding ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	2000	0.38	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)	1.55	12.01	-64.72	1	5	0	64	283.331	5	↓ MOL2 SDF SMILES Flexibase

26473891

Analogs

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Popular Name: DNC011832 DNC011832

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-3-E	Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic	Eukaryotes	660	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)	1.68	7.35	-7.32	0	3	0	27	188.23	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	7.83	-34.95	1	3	1	28	189.238	4	↓ MOL2 SDF SMILES Flexibase

29395601

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-3-E	Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic	Eukaryotes	34	0.58	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)	1.70	7.91	-57.63	0	5	-1	71	241.226	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	8.39	-78.27	1	5	0	72	242.234	3	↓ 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

29216180

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Vendors

Enamine BB Make on Demand
- BBV-40349764

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-3-E	Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic	Eukaryotes	3000	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)	2.49	9.71	-13.4	0	5	0	53	274.32	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	10.19	-41.42	1	5	1	55	275.328	8	↓ MOL2 SDF SMILES Flexibase

20253546

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-3-E	Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic	Eukaryotes	32	0.58	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)	1.10	7.78	-50.35	0	5	-1	67	245.258	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	8.26	-68.63	1	5	0	68	246.266	6	↓ MOL2 SDF SMILES Flexibase

20253498

Analogs

36986118
41671736

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Vendors

UORSY BB Make-on-demand
- BBV-189092

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-3-E	Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic	Eukaryotes	530	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)	1.56	6.97	-53.53	0	5	-1	67	231.231	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	7.46	-75.94	1	5	0	68	232.239	5	↓ MOL2 SDF SMILES Flexibase

5882

Analogs

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Vendors

Tractus
- TRA0161483

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-2-E	Thromboxane-A Synthase (cluster #2 Of 3), Eukaryotic	Eukaryotes	1700	0.43	Binding ≤ 10μM
Z50512-5-O	Cavia Porcellus (cluster #5 Of 7), Other	Other	1600	0.43	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)	2.23	0.53	-12.32	0	4	0	47	251.289	2	↓ MOL2 SDF SMILES Flexibase

29136213

Analogs

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Popular Name: MF63 MF63

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Vendors

Chembo Pharma
- KB-78847

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2-1-E	Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.35	Binding ≤ 10μM
PTGES-1-E	Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic	Eukaryotes	420	0.32	Binding ≤ 10μM
Q2TJZ7-1-E	Microsomal Prostaglandin E Synthase-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.45	Binding ≤ 10μM
THAS-2-E	Thromboxane-A Synthase (cluster #2 Of 3), Eukaryotic	Eukaryotes	3000	0.28	Binding ≤ 10μM
Z102213-1-O	Blood (cluster #1 Of 2), Other	Other	1300	0.29	Functional ≤ 10μM
Z80682-8-O	A549 (Lung Carcinoma Cells) (cluster #8 Of 11), Other	Other	420	0.32	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)	5.88	13.07	-17.42	1	4	0	76	378.822	1	↓ 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

38337192

Analogs

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Popular Name: OKY-025 OKY-025

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Vendors

Tetrahedron Building Blocks
- TS20968

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-3-E	Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic	Eukaryotes	32	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)	1.80	9.85	-64.03	1	4	0	59	210.277	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	9.33	-49.01	0	4	-1	58	209.269	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	7.87	-35.6	2	4	1	56	211.285	8	↓ 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

20526474

Analogs

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Vendors

UORSY BB Make-on-demand
- BBV-254526

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-3-E	Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic	Eukaryotes	250	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)	1.65	8.22	-54.91	0	5	-1	67	257.269	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	8.7	-75.8	1	5	0	68	258.277	6	↓ 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

4172316

Analogs

11676975

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Popular Name: ast ast

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Vendors

AKOS (make-on-demand)
- AKOS000278590

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CLTR1-1-E	Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.21	Binding ≤ 10μM
CLTR1-1-E	Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.21	Binding ≤ 10μM
LT4R1-1-E	Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	320	0.25	Binding ≤ 10μM
LT4R2-1-E	Leukotriene B4 Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	320	0.25	Binding ≤ 10μM
CLTR1-1-E	Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.21	Functional ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic	Eukaryotes	6000	0.20	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	60	0.28	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	4000	0.21	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)	5.17	2	-59.03	1	8	-1	122	497.564	13	↓ MOL2 SDF SMILES Flexibase

11676975

Analogs

4172316

Draw Identity 99% 90% 80% 70%

Popular Name: ast ast

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Vendors

AKOS (make-on-demand)
- AKOS000278590

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CLTR1-1-E	Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.21	Binding ≤ 10μM
CLTR1-1-E	Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8000	0.20	Binding ≤ 10μM
CLTR2-1-E	Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8000	0.20	Binding ≤ 10μM
LT4R1-1-E	Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	320	0.25	Binding ≤ 10μM
LT4R2-1-E	Leukotriene B4 Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	320	0.25	Binding ≤ 10μM
CLTR1-1-E	Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.21	Functional ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic	Eukaryotes	6000	0.20	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	60	0.28	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	100	0.27	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	4000	0.21	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)	5.17	1.9	-59.27	1	8	-1	122	497.564	13	↓ MOL2 SDF SMILES Flexibase

1536875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MK-886 MK-886

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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
AL5AP-1-E	5-lipoxygenase Activating Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	26	0.33	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	90	0.31	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	1100	0.26	Binding ≤ 10μM
PGES2-1-E	Prostaglandin E Synthase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1600	0.25	Binding ≤ 10μM
PTGES-1-E	Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic	Eukaryotes	3000	0.24	Binding ≤ 10μM
AL5AP-1-E	5-lipoxygenase Activating Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	340	0.28	Functional ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic	Eukaryotes	5	0.36	Functional ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.25	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 1), Other	Other	3	0.37	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	6310	0.23	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	50	0.32	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	200	0.29	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)	8.31	17.19	-45.93	0	3	-1	45	471.086	8	↓ MOL2 SDF SMILES Flexibase

601283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Indomethacin Indomethacin

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Vendors

And 49 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	6000	0.29	Binding ≤ 10μM
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8000	0.29	Binding ≤ 10μM
IL8-1-E	Interleukin-8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.41	Binding ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic	Eukaryotes	6	0.46	Binding ≤ 10μM
PGH2-8-E	Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic	Eukaryotes	9	0.45	Binding ≤ 10μM
PTGDS-1-E	Prostaglandin-H2 D-isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	500	0.35	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic	Eukaryotes	7000	0.29	Functional ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.38	Functional ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.43	Functional ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.39	Functional ≤ 10μM
Z102213-1-O	Blood (cluster #1 Of 2), Other	Other	400	0.36	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	800	0.34	Functional ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	500	0.35	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	800	0.34	Functional ≤ 10μM
Z80418-2-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other	Other	53	0.41	Functional ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	4	0.47	Functional ≤ 10μM
Z81267-1-O	Mononuclear Cell Line (cluster #1 Of 1), Other	Other	300	0.37	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)	3.99	11.18	-50.91	0	5	-1	71	356.785	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = THAS_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'THAS\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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