ZINC 12

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08160

• Specs

  • AN-329/42682548

• Vitas-M

  • STK323942

• eMolecules

  • 2038093

• Molport

  • MolPort-001-588-921

And 8 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.85	-0.81	-19.6	1	3	0	32	288.416	3	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08159

• Vitas-M

  • STL069848

• eMolecules

  • 1412390

• Alinda

  • IBS-L0050947

• Asinex

  • BAS03027654

And 13 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.95	5.87	-10.12	0	5	0	53	260.293	3	↓ MOL2 SDF SMILES Flexibase

Analogs

4542373

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08156

• Specs

  • AN-329/40292289

• Vitas-M

  • STL063162

• eMolecules

  • 597974

• Aldrich CPR

  • T109444|ALDRICH

And 12 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.55	-0.2	-8.9	1	3	0	32	286.762	1	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08155

• Specs

  • AN-329/40095731

• Vitas-M

  • STK387283

• eMolecules

  • 1346581

• Molport

  • MolPort-000-903-121

And 10 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.14	6.77	-12.66	2	5	0	71	312.369	4	↓ MOL2 SDF SMILES Flexibase

Analogs

5785074

16487784

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08154

• Vitas-M

  • STL063218

• eMolecules

  • 3763745

• Molport

  • MolPort-001-583-420

• Alinda

  • IBS-L0050942

And 6 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.77	0.17	-14.41	2	6	0	65	519.432	7	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08153

• Vitas-M

  • STL063220

• eMolecules

  • 3763743

• Molport

  • MolPort-001-583-421

• Alinda

  • IBS-L0050941

And 6 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.36	-3.04	-27.36	4	9	0	121	407.217	4	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08151

• Vitas-M

  • STK136715

• eMolecules

  • 26566107

• Molport

  • MolPort-001-557-737

• Alinda

  • IBS-L0050939

And 6 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.77	-3.77	-26.24	3	5	0	70	501.349	6	↓ MOL2 SDF SMILES Flexibase

Analogs

6095606

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08150

• Vitas-M

  • STK132309

• eMolecules

  • 26566105

• Molport

  • MolPort-001-572-112

• Alinda

  • IBS-L0050938

And 8 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.12	-1.96	-19.53	3	5	0	81	296.326	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08149

• Vitas-M

  • STK135785

• eMolecules

  • 25934117

• Alinda

  • IBS-L0050937

• ChemBridge

  • 6850477

And 7 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.51	6.86	-61.42	1	7	-1	103	416.866	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	6.87	-20.33	2	7	0	101	417.874	6	↓ MOL2 SDF SMILES Flexibase

Analogs

16004230

16226464

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08148

• Vitas-M

  • STK130715

• eMolecules

  • 26457779

• Molport

  • MolPort-001-572-115

• Alinda

  • IBS-L0050936

And 9 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.00	-3.17	-14.05	3	5	0	81	356.447	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08147

• Vitas-M

  • STK130112

• eMolecules

  • 3763735

• Molport

  • MolPort-001-557-748

• Alinda

  • IBS-L0050935

And 6 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.31	-4.69	-23.1	3	5	0	70	389.218	5	↓ MOL2 SDF SMILES Flexibase

Analogs

6096061

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08146

• Vitas-M

  • STK137030

• eMolecules

  • 26068965

• Molport

  • MolPort-001-572-114

• Alinda

  • IBS-L0050934

And 10 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.35	-0.34	-16.04	1	4	0	51	260.318	4	↓ MOL2 SDF SMILES Flexibase

Analogs

637768

6794635

6795427

12343510

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08145

• Vitas-M

  • STL069064

• eMolecules

  • 667307

• Molport

  • MolPort-001-580-474

• Aldrich CPR

  • R715212|ALDRICH

And 10 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.38	5.95	-14.11	4	6	0	82	364.534	4	↓ MOL2 SDF SMILES Flexibase

Analogs

6794635

6795427

12343510

637766

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08145

• Vitas-M

  • STL069064

• eMolecules

  • 667307

• Molport

  • MolPort-001-580-474

• Aldrich CPR

  • R715212|ALDRICH

And 10 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.38	5.96	-14.35	4	6	0	82	364.534	4	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08144

• Specs

  • AN-329/42294890

• Vitas-M

  • STL063001

• eMolecules

  • 2245737

• Molport

  • MolPort-001-580-339

And 8 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.91	-6.46	-28.22	3	7	0	96	447.582	8	↓ MOL2 SDF SMILES Flexibase

Analogs

6477327

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08143

• Specs

  • AN-329/41876957

• Vitas-M

  • STL062660

• eMolecules

  • 2001543

• Molport

  • MolPort-001-560-991

And 9 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.70	10.6	-15.07	2	5	0	67	394.858	6	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08142

• Vitas-M

  • STL062490

• eMolecules

  • 3763733

• Molport

  • MolPort-001-557-220

• Alinda

  • IBS-L0050930

And 6 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.02	13.24	-24.61	3	5	0	70	451.551	7	↓ MOL2 SDF SMILES Flexibase

Analogs

3000279

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08141

• Vitas-M

  • STL062786

• eMolecules

  • 2245003

• Molport

  • MolPort-001-572-250

• Alinda

  • IBS-L0050929

And 8 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	-4.39	-14.27	2	5	0	75	358.463	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	-3.81	-48.09	1	5	-1	77	357.455	5	↓ MOL2 SDF SMILES Flexibase

Analogs

6270327

25376240

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08140

• Specs

  • AN-329/42158864

• Vitas-M

  • STL062796

• eMolecules

  • 2245431

• Molport

  • MolPort-001-626-045

And 9 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.39	-3.33	-19.67	2	6	0	84	410.495	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.39	-2.75	-53.21	1	6	-1	86	409.487	7	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08139

• Specs

  • AN-329/42158908

• Vitas-M

  • STL062781

• eMolecules

  • 2240081

• Molport

  • MolPort-001-572-244

And 9 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.01	-3.91	-19.28	2	6	0	84	396.468	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	-3.33	-54.76	1	6	-1	86	395.46	7	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08138

• Vitas-M

  • STL062520

• eMolecules

  • 3763731

• Molport

  • MolPort-001-557-441

• Alinda

  • IBS-L0050926

And 6 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.28	9.31	-24.37	3	6	0	79	405.479	7	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08137

• Specs

  • AN-329/42158920

• Vitas-M

  • STL062787

• eMolecules

  • 2239297

• Molport

  • MolPort-001-572-251

And 9 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.37	-4.74	-19.36	2	6	0	84	461.337	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.37	-4.16	-52.44	1	6	-1	86	460.329	7	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08136

• Vitas-M

  • STL062929

• eMolecules

  • 3763729

• Molport

  • MolPort-001-577-803

• Alinda

  • IBS-L0050924

And 6 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.94	-3.36	-29.8	3	6	0	79	478.412	10	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08135

• Vitas-M

  • STL062511

• eMolecules

  • 2227114

• Molport

  • MolPort-001-557-396

• Alinda

  • IBS-L0050923

And 7 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.12	-2.68	-18.15	3	5	0	70	381.482	6	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08134

• Vitas-M

  • STK323941

• eMolecules

  • 3763727

• Molport

  • MolPort-001-580-352

• Alinda

  • IBS-C0005339

And 7 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.94	-4.6	-30.37	2	7	0	87	467.572	7	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08133

• Specs

  • AN-329/42289621

• Vitas-M

  • STL063033

• eMolecules

  • 2248008

• Molport

  • MolPort-001-580-483

And 10 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.18	-0.65	-23.86	2	6	0	76	426.557	12	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08132

• Vitas-M

  • STK414268

• eMolecules

  • 1308747

• Molport

  • MolPort-001-012-393

• Alinda

  • IVK/8125801

And 10 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.36	5.97	-8.28	0	4	0	44	230.267	2	↓ MOL2 SDF SMILES Flexibase

Analogs

3187167

3434533

6623362

39892027

39892038

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08130

• Specs

  • AN-329/40291615

• Vitas-M

  • STL069063

• eMolecules

  • 1385947

• Alinda

  • IBS-L0050918

And 9 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.96	-6.89	-18.61	3	7	0	100	374.447	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	-6.33	-48.41	2	7	-1	102	373.439	5	↓ MOL2 SDF SMILES Flexibase

Analogs

14775483

2737184

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08128

• Vitas-M

  • STL069563

• eMolecules

  • 1180782

• Molport

  • MolPort-001-486-724

• Alinda

  • IBS-L0050916

And 10 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.61	0.99	-11.64	0	4	0	40	348.446	5	↓ MOL2 SDF SMILES Flexibase

Analogs

3195035

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08127

• Vitas-M

  • STL061106

• eMolecules

  • 1385945

• Molport

  • MolPort-001-498-362

• Alinda

  • IBS-L0050915

And 9 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.96	6.52	-62.2	2	8	-1	115	396.452	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	6.82	-20.12	3	8	0	113	397.46	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08126

• Vitas-M

  • STL069062

• eMolecules

  • 597990

• Aldrich CPR

  • T109525|ALDRICH

• Alinda

  • IBS-L0050914

And 13 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.85	4.83	-12.81	2	4	0	54	253.714	2	↓ MOL2 SDF SMILES Flexibase

Analogs

30982577

42164798

42164799

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08125

• Specs

  • AK-968/40303463

• Vitas-M

  • STK432754

• eMolecules

  • 1511791

• Molport

  • MolPort-001-500-147

And 12 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.11	8.54	-10.01	1	3	0	32	258.365	1	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08124

• Specs

  • AN-698/40906465

• Vitas-M

  • STK730581

• eMolecules

  • 1442846

• Molport

  • MolPort-001-633-465

And 11 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.38	7.77	-15.05	1	5	0	66	372.49	5	↓ MOL2 SDF SMILES Flexibase

Analogs

34674787

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08123

• Vitas-M

  • STL062683

• eMolecules

  • 1501588

• Molport

  • MolPort-001-572-084

• Alinda

  • IBS-L0050911

And 9 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.22	8.43	-8.83	0	4	0	44	258.321	3	↓ MOL2 SDF SMILES Flexibase

Analogs

2761810

12765184

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08122

• Vitas-M

  • STK947859

• eMolecules

  • 1066048

• Molport

  • MolPort-001-541-067

• Alinda

  • IBS-L0050910

And 13 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.13	-3.58	-16.86	3	5	0	81	364.854	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08121

• Specs

  • AN-329/43148406

• Vitas-M

  • STL032656

• eMolecules

  • 1067523

• Molport

  • MolPort-001-505-434

And 14 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.52	-0.39	-7.94	1	3	0	32	252.745	1	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08120

• Vitas-M

  • STK002883

• eMolecules

  • 2769851

• Molport

  • MolPort-001-512-049

• Alinda

  • IBS-L0050908

And 9 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.05	0.74	-11.18	1	5	0	63	271.32	4	↓ MOL2 SDF SMILES Flexibase

Analogs

1285094

1285098

11990510

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08119

• Vitas-M

  • STL069586

• eMolecules

  • 1557075

• Alinda

  • IBS-L0050907

• Chembo Pharma

  • KB-122436

And 12 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.14	-3.4	-11.5	3	4	0	72	328.437	5	↓ MOL2 SDF SMILES Flexibase

Analogs

2161958

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08118

• Specs

  • AN-329/43248838

• Vitas-M

  • STL069061

• eMolecules

  • 1018018

• Molport

  • MolPort-001-501-811

And 11 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.77	5.87	-8.77	1	3	0	32	224.691	1	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08117

• Vitas-M

  • STK051540

• Vitas-M BB

  • BBL014398

• eMolecules

  • 1308751

• Alinda

  • IVK/8076521

And 11 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.93	7.17	-8.83	0	3	0	35	234.686	1	↓ MOL2 SDF SMILES Flexibase

Analogs

6623362

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08116

• Specs

  • AN-329/40388732

• Vitas-M

  • STK441657

• eMolecules

  • 1511797

• Molport

  • MolPort-001-541-589

And 10 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.17	-7.95	-17.67	3	7	0	100	380.495	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	-7.4	-47.74	2	7	-1	102	379.487	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08115

• Specs

  • AN-329/13483018

• Vitas-M

  • STK004928

• eMolecules

  • 1365177

• Molport

  • MolPort-001-495-552

And 10 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.36	6.37	-13.92	1	5	0	64	271.32	3	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08114

• Specs

  • AN-329/41876875

• Vitas-M

  • STK864333

• eMolecules

  • 1493525

• Alinda

  • IBS-L0050902

And 12 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.67	-5.13	-20.3	2	7	0	97	437.93	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	-4.57	-50.05	1	7	-1	99	436.922	7	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08113

• Specs

  • AN-329/42548522

• Vitas-M

  • STL063164

• eMolecules

  • 1515052

• Alinda

  • IBS-L0050901

And 9 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.39	4.96	-57.75	2	8	-1	115	405.843	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.39	4.96	-20.29	3	8	0	113	406.851	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08112

• Vitas-M

  • STK006627

• eMolecules

  • 1374718

• Molport

  • MolPort-001-495-528

• Alinda

  • IBS-L0050900

And 10 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.21	6.91	-16.28	1	7	0	93	388.445	7	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08111

• Specs

  • AN-329/43248837

• Vitas-M

  • STL069060

• eMolecules

  • 26566103

• Molport

  • MolPort-001-617-692

And 6 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.20	4	-7.56	0	4	0	52	352.43	12	↓ MOL2 SDF SMILES Flexibase

Analogs

2580656

Draw Identity 99% 90% 80% 70%

Vendors

• Aronis

  • a08108

• Vitas-M

  • STL069059

• eMolecules

  • 3763723

• Molport

  • MolPort-000-900-691

• AK Scientific

  • 4702AE

And 14 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.51	2.54	-10.67	3	3	0	55	229.077	1	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Aronis

  • a08107

• Specs

  • AE-848/34906049

• Vitas-M

  • STL063420

• eMolecules

  • 3763721

• Molport

  • MolPort-001-584-859

And 8 More

Activity (Go SEA)

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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	7.16	-11.09	2	4	0	58	288.391	5	↓ MOL2 SDF SMILES Flexibase