ZINC 12

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 902463

• Molport

  • MolPort-002-885-861
  • MolPort-003-850-246

• AK Scientific

  • M901

• American Custom Chemicals Corp.

  • API0010395

And 38 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CNCG-1-E	Phosphodiesterase 6H (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.31	Binding ≤ 10μM
CNRG-1-E	Phosphodiesterase 6G (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.31	Binding ≤ 10μM
E1BN64-1-E	Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic	Eukaryotes	9200	0.21	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	5480	0.22	Binding ≤ 10μM
O77823-1-E	Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic	Eukaryotes	4600	0.23	Binding ≤ 10μM
PDE10-1-E	Phosphodiesterase 10A (cluster #1 Of 1), Eukaryotic	Eukaryotes	3100	0.23	Binding ≤ 10μM
PDE11-1-E	Phosphodiesterase 11A (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.23	Binding ≤ 10μM
PDE1A-1-E	Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.27	Binding ≤ 10μM
PDE1B-1-E	Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.28	Binding ≤ 10μM
PDE1C-1-E	Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.28	Binding ≤ 10μM
PDE3A-1-E	Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.22	Binding ≤ 10μM
PDE3B-1-E	Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.22	Binding ≤ 10μM
PDE4A-3-E	Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic	Eukaryotes	4600	0.23	Binding ≤ 10μM
PDE4B-1-E	Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic	Eukaryotes	9600	0.21	Binding ≤ 10μM
PDE4C-1-E	Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic	Eukaryotes	9600	0.21	Binding ≤ 10μM
PDE4D-1-E	Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic	Eukaryotes	9600	0.21	Binding ≤ 10μM
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.35	Binding ≤ 10μM
PDE6A-1-E	Rod CGMP-specific 3',5'-cyclic Phosphodiesterase Subunit Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.31	Binding ≤ 10μM
PDE6B-1-E	Phosphodiesterase 6B (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.31	Binding ≤ 10μM
PDE6C-1-E	Phosphodiesterase 6C (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.31	Binding ≤ 10μM
PDE6D-1-E	Phosphodiesterase 6D (cluster #1 Of 1), Eukaryotic	Eukaryotes	74	0.30	Binding ≤ 10μM
PDE9A-1-E	Phosphodiesterase 9A (cluster #1 Of 1), Eukaryotic	Eukaryotes	3400	0.23	Binding ≤ 10μM
Q864F1-1-E	Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	11	0.34	Binding ≤ 10μM
Q9EPR9-1-E	Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.28	Binding ≤ 10μM
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.34	Functional ≤ 10μM
Q864F1-1-E	Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	19	0.33	Functional ≤ 10μM
Z50590-1-O	Sus Scrofa (cluster #1 Of 1), Other	Other	38	0.31	Functional ≤ 10μM
Z50592-1-O	Oryctolagus Cuniculus (cluster #1 Of 8), Other	Other	8	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.51	4.42	-15.04	1	10	0	113	474.587	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	4.17	-20.18	1	10	0	113	474.587	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	2.87	-54.77	0	10	-1	117	473.579	7	↓ MOL2 SDF SMILES Flexibase

Analogs

8204637

8204642

538404

Draw Identity 99% 90% 80% 70%

Vendors

• American Custom Chemicals Corp.

  • API0002003

• APIChem

  • AC-753

• BePharm Building Blocks

  • B41369

• BioSynth

  • W-201555

• Boerchem Pharmatech BB

  • BC209345

And 23 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CNCG-1-E	Phosphodiesterase 6H (cluster #1 Of 1), Eukaryotic	Eukaryotes	980	0.29	Binding ≤ 10μM
CNRG-1-E	Phosphodiesterase 6G (cluster #1 Of 1), Eukaryotic	Eukaryotes	980	0.29	Binding ≤ 10μM
PDE11-1-E	Phosphodiesterase 11A (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.35	Binding ≤ 10μM
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.40	Binding ≤ 10μM
PDE6A-1-E	Rod CGMP-specific 3',5'-cyclic Phosphodiesterase Subunit Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	980	0.29	Binding ≤ 10μM
PDE6B-1-E	Phosphodiesterase 6B (cluster #1 Of 1), Eukaryotic	Eukaryotes	980	0.29	Binding ≤ 10μM
PDE6C-1-E	Phosphodiesterase 6C (cluster #1 Of 1), Eukaryotic	Eukaryotes	980	0.29	Binding ≤ 10μM
PDE6D-1-E	Phosphodiesterase 6D (cluster #1 Of 1), Eukaryotic	Eukaryotes	5100	0.26	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	500	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.36	6.81	-13.33	1	7	0	75	389.411	1	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Chembo Pharma

  • KB-77859

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE10-1-E	Phosphodiesterase 10A (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.57	Binding ≤ 10μM
PDE11-1-E	Phosphodiesterase 11A (cluster #1 Of 1), Eukaryotic	Eukaryotes	779	0.43	Binding ≤ 10μM
PDE2A-1-E	Phosphodiesterase 2A (cluster #1 Of 1), Eukaryotic	Eukaryotes	239	0.46	Binding ≤ 10μM
PDE3A-2-E	Phosphodiesterase 3A (cluster #2 Of 2), Eukaryotic	Eukaryotes	3700	0.38	Binding ≤ 10μM
PDE4A-3-E	Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic	Eukaryotes	5000	0.37	Binding ≤ 10μM
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	919	0.42	Binding ≤ 10μM
PDE7B-1-E	Phosphodiesterase 7B (cluster #1 Of 1), Eukaryotic	Eukaryotes	3100	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.81	6.48	-10.31	0	5	0	52	270.336	3	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Ryan Scientific

  • 048-04828

• Ryan Scientific BB

  • 093-62129

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	1100	0.25	Binding ≤ 10μM
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.84	13.32	-49.29	1	10	-1	121	452.539	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	13.83	-64.77	2	10	0	122	453.547	9	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 1023549

• Molport

  • MolPort-001-802-964

• IBScreen NP

  • STOCK1N-19269

• Ambinter

  • Amb541848

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	3100	0.32	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.32	8.28	-9.75	2	4	0	54	385.261	3	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 1023549

• Molport

  • MolPort-001-802-964

• IBScreen NP

  • STOCK1N-19269

• Ambinter

  • Amb541848

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	5600	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.32	8.55	-6.96	2	4	0	54	385.261	3	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Enamine BB Make on Demand

  • BBV-45639962

• UORSY BB Make-on-demand

  • BBV-45639962

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	6200	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.51	9.58	-10.08	1	3	0	38	263.344	4	↓ MOL2 SDF SMILES Flexibase

Analogs

9059078

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STL331389

• eMolecules

  • 1860222
  • 4450118

• Molport

  • MolPort-002-569-403

• IBScreen

  • STOCK2S-59251

And 11 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	190	0.35	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.92	1.64	-12.49	1	5	0	64	355.397	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Ambinter

  • Amb425387

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	1200	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.93	10.93	-9.51	1	3	0	38	317.417	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.93	11.28	-24.03	2	3	1	39	318.425	4	↓ MOL2 SDF SMILES Flexibase

Analogs

25150455

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK969334

• eMolecules

  • 1865550

• Innovapharm

  • STT-00219352

• Mcule

  • MCULE-3730114064

• Otava

  • 7011830602

And 3 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	1900	0.32	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.44	-0.57	-11.42	1	3	0	37	325.415	5	↓ MOL2 SDF SMILES Flexibase

Analogs

53160544

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK157987

• eMolecules

  • 1477584

• Asinex

  • BAS06172568

• BioBlocks

  • A3433/0145691

• Chemical Block

  • A3433/0145691

And 11 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	4600	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.92	-1.62	-8.28	1	3	0	37	269.735	3	↓ MOL2 SDF SMILES Flexibase

Analogs

25144174

6695969

6695971

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 6914679

• Ambinter

  • Amb7444433

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	2500	0.34	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	-0.54	-11.7	1	4	0	50	301.349	4	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Ambinter

  • Amb6293514

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	2300	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.91	0.66	-13.2	1	4	0	50	287.322	3	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 4440158

• IBScreen

  • STOCK2S-41523

• Mcule

  • MCULE-9419935367

• Pharmeks

  • PHAR033306

• Ambinter

  • Amb626413

And 1 More

Activity (Go SEA)

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 (Ų)	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

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Ambinter

  • Amb694154

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	1200	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.48	10.24	-10.49	1	4	0	51	298.349	3	↓ MOL2 SDF SMILES Flexibase

Analogs

25142577

Draw Identity 99% 90% 80% 70%

Vendors

• Mcule

  • MCULE-1991935536

• UORSY

  • PB31309834

• Mcule Make-on-demand

  • MCULE-1991935536

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	800	0.34	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.69	-0.85	-9.87	1	3	0	37	345.833	4	↓ MOL2 SDF SMILES Flexibase

Analogs

25142577

25151836

Draw Identity 99% 90% 80% 70%

Vendors

• Mcule

  • MCULE-8401819903

• UORSY

  • PB31273158

• Mcule Make-on-demand

  • MCULE-8401819903

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	740	0.34	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.71	-0.85	-9.62	1	3	0	37	345.833	4	↓ MOL2 SDF SMILES Flexibase

Analogs

9087670

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STL331066

• eMolecules

  • 1860209
  • 1332021

• Molport

  • MolPort-001-962-297

• Asinex

  • BAS01357011

And 10 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	420	0.34	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.70	1.02	-12.04	1	6	0	83	342.358	4	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STL334258

• eMolecules

  • 35776600
  • 1429514

• Molport

  • MolPort-001-910-202

• Asinex

  • BAS03374161

And 9 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	4300	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.72	-4.06	-9.24	1	5	0	50	320.396	4	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 2103162

• Molport

  • MolPort-002-167-329

• ChemBridge

  • 5774798

• Enamine

  • Z31239904

• Mcule

  • MCULE-8031602789

And 3 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	2400	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.03	10.97	-9.64	1	3	0	38	289.382	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.03	11.32	-22.91	2	3	1	39	290.39	3	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK536221

• eMolecules

  • 3333743

• Molport

  • MolPort-002-565-372

• IBScreen

  • STOCK2S-38428

• Innovapharm

  • STT-00218629

And 8 More

Activity (Go SEA)

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 (Ų)	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

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STL331294

• eMolecules

  • 1860226
  • 4449913

• Molport

  • MolPort-002-569-322

• IBScreen

  • STOCK2S-58760

And 11 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	860	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.94	1.63	-12.94	1	5	0	64	355.397	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK642629

• eMolecules

  • 33507624
  • 30390394

• Molport

  • MolPort-023-220-212
  • MolPort-005-975-775

And 43 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CNCG-1-E	Phosphodiesterase 6H (cluster #1 Of 1), Eukaryotic	Eukaryotes	11	0.33	Binding ≤ 10μM
CNRG-1-E	Phosphodiesterase 6G (cluster #1 Of 1), Eukaryotic	Eukaryotes	11	0.33	Binding ≤ 10μM
PDE10-1-E	Phosphodiesterase 10A (cluster #1 Of 1), Eukaryotic	Eukaryotes	790	0.25	Binding ≤ 10μM
PDE11-1-E	Phosphodiesterase 11A (cluster #1 Of 1), Eukaryotic	Eukaryotes	130	0.28	Binding ≤ 10μM
PDE1A-1-E	Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	230	0.27	Binding ≤ 10μM
PDE1B-1-E	Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	230	0.27	Binding ≤ 10μM
PDE1C-1-E	Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	230	0.27	Binding ≤ 10μM
PDE3A-1-E	Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic	Eukaryotes	2100	0.23	Binding ≤ 10μM
PDE3B-1-E	Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic	Eukaryotes	2100	0.23	Binding ≤ 10μM
PDE4A-3-E	Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic	Eukaryotes	4500	0.22	Binding ≤ 10μM
PDE4B-1-E	Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic	Eukaryotes	4500	0.22	Binding ≤ 10μM
PDE4C-1-E	Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic	Eukaryotes	4500	0.22	Binding ≤ 10μM
PDE4D-1-E	Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic	Eukaryotes	4500	0.22	Binding ≤ 10μM
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.37	Binding ≤ 10μM
PDE6A-1-E	Rod CGMP-specific 3',5'-cyclic Phosphodiesterase Subunit Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	11	0.33	Binding ≤ 10μM
PDE6B-1-E	Phosphodiesterase 6B (cluster #1 Of 1), Eukaryotic	Eukaryotes	11	0.33	Binding ≤ 10μM
PDE6C-1-E	Phosphodiesterase 6C (cluster #1 Of 1), Eukaryotic	Eukaryotes	11	0.33	Binding ≤ 10μM
PDE6D-1-E	Phosphodiesterase 6D (cluster #1 Of 1), Eukaryotic	Eukaryotes	11	0.33	Binding ≤ 10μM
PDE9A-1-E	Phosphodiesterase 9A (cluster #1 Of 1), Eukaryotic	Eukaryotes	460	0.26	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.56	6.46	-15.5	1	10	0	113	488.614	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	4.67	-56.65	0	10	-1	116	487.606	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	8.68	-54.65	2	10	1	114	489.622	8	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 3847116

• Molport

  • MolPort-002-512-794

• IBScreen NP

  • STOCK1N-19803

• Mcule

  • MCULE-1649282543

• Princeton BioMolecular Research

  • OSSK_762330

And 5 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	7200	0.29	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.84	8.96	-6.18	2	4	0	54	375.255	3	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 3847116

• Molport

  • MolPort-002-512-794
  • MolPort-027-837-458

• IBScreen NP

  • STOCK1N-19803

• Mcule

  • MCULE-1649282543

And 7 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	570	0.35	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.84	8.7	-9.23	2	4	0	54	375.255	3	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Toronto Research Chemicals

  • H995300
  • H995302

Activity (Go SEA)

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	20	0.31	Binding ≤ 10μM
PDE1B-1-E	Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.31	Binding ≤ 10μM
PDE1C-1-E	Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.31	Binding ≤ 10μM
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.33	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.55	3.14	-18.02	2	11	0	133	504.613	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	1.36	-59.12	1	11	-1	136	503.605	9	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Ambinter

  • Amb8470977

Activity (Go SEA)

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	890	0.33	Binding ≤ 10μM
PDE1B-1-E	Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	890	0.33	Binding ≤ 10μM
PDE1C-1-E	Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	890	0.33	Binding ≤ 10μM
PDE4D-1-E	Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic	Eukaryotes	470	0.34	Binding ≤ 10μM
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	8500	0.27	Binding ≤ 10μM
PDE7A-1-E	Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.49	-1.75	-52.85	2	5	-1	81	369.828	2	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 1284381

• ChemBridge

  • 5760172

• ChemDiv

  • 4112-3527

• Mcule

  • MCULE-4669820085

• Otava

  • 7211760298

And 3 More

Activity (Go SEA)

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	2500	0.37	Binding ≤ 10μM
PDE1B-1-E	Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.37	Binding ≤ 10μM
PDE1C-1-E	Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.37	Binding ≤ 10μM
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	3000	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.55	5.81	-9.95	3	5	0	73	318.427	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	6.21	-29.79	4	5	1	74	319.435	4	↓ MOL2 SDF SMILES Flexibase

Analogs

20348532

Draw Identity 99% 90% 80% 70%

Vendors

• Specs

  • AM-807/12426108

• Vitas-M

  • STK538907

• eMolecules

  • 4460731

• Molport

  • MolPort-002-572-230

• IBScreen

  • STOCK2S-80724

And 3 More

Activity (Go SEA)

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	5700	0.25	Binding ≤ 10μM
PDE1B-1-E	Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	5700	0.25	Binding ≤ 10μM
PDE1C-1-E	Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	5700	0.25	Binding ≤ 10μM
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	1700	0.28	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.54	8.91	-19.99	3	6	0	116	403.442	5	↓ MOL2 SDF SMILES Flexibase

Analogs

39853015

Draw Identity 99% 90% 80% 70%

Vendors

• Specs

  • AK-777/11655009

• Vitas-M

  • STK525771

• eMolecules

  • 825086

• Molport

  • MolPort-000-919-398

• ChemBridge

  • 7904301

And 6 More

Activity (Go SEA)

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	1900	0.29	Binding ≤ 10μM
PDE1B-1-E	Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	1900	0.29	Binding ≤ 10μM
PDE1C-1-E	Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	1900	0.29	Binding ≤ 10μM
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	700	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.35	2.75	-54.16	0	4	-1	76	419.429	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.35	2.97	-77.86	1	4	0	78	420.437	6	↓ MOL2 SDF SMILES Flexibase

Analogs

4550964

5447786

627151

Draw Identity 99% 90% 80% 70%

Vendors

• Specs

  • AG-690/12243056

• Vitas-M

  • STK566784
  • STK030937

• eMolecules

  • 1281672
  • 30339533

And 8 More

Activity (Go SEA)

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	300	0.33	Binding ≤ 10μM
PDE1B-1-E	Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.33	Binding ≤ 10μM
PDE1C-1-E	Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.33	Binding ≤ 10μM
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	8700	0.25	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.17	2.98	-98.97	1	8	-2	111	396.428	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	6.3	-16.65	3	8	0	105	398.444	5	↓ MOL2 SDF SMILES Flexibase

Analogs

627151

Draw Identity 99% 90% 80% 70%

Vendors

• Specs

  • AG-690/12243056

• Vitas-M

  • STK566784
  • STK030937

• eMolecules

  • 1281672
  • 30339533

And 8 More

Activity (Go SEA)

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	300	0.33	Binding ≤ 10μM
PDE1B-1-E	Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.33	Binding ≤ 10μM
PDE1C-1-E	Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.33	Binding ≤ 10μM
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	8700	0.25	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.17	2.46	-101.02	1	8	-2	111	396.428	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	6.81	-17.05	3	8	0	105	398.444	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 1582774

• Molport

  • MolPort-000-837-505
  • MolPort-002-177-022

• IBScreen

  • STOCK2S-48352

• Mcule

  • MCULE-3603784832

And 3 More

Activity (Go SEA)

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	3700	0.27	Binding ≤ 10μM
PDE1B-1-E	Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	3700	0.27	Binding ≤ 10μM
PDE1C-1-E	Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	3700	0.27	Binding ≤ 10μM
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	3100	0.28	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.01	-1.65	-54.88	1	6	-1	99	391.428	3	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

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

Vendors

• Vitas-M

  • STK427422

• eMolecules

  • 2195654

• Molport

  • MolPort-001-539-473

• Alinda

  • IVK/8155183

• ChemBridge

  • 7226721

And 7 More

Activity (Go SEA)

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	2500	0.27	Binding ≤ 10μM
PDE1B-1-E	Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.27	Binding ≤ 10μM
PDE1C-1-E	Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.27	Binding ≤ 10μM
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	6300	0.25	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.65	5.39	-17.47	3	6	0	102	423.519	4	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 523473

• Molport

  • MolPort-001-737-339

• Acros Organics

  • 22842

• Alinda

  • IBS-L0130546

• Alinda Building Blocks

  • ALBB-024315

And 29 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	5900	0.46	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	8000	0.45	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	9100	0.44	Binding ≤ 10μM
AA3R-2-E	Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic	Eukaryotes	800	0.53	Binding ≤ 10μM
PDE1A-1-E	Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	3400	0.48	Binding ≤ 10μM
PDE1B-1-E	Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	3400	0.48	Binding ≤ 10μM
PDE1C-1-E	Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	3400	0.48	Binding ≤ 10μM
PDE3A-1-E	Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic	Eukaryotes	6900	0.45	Binding ≤ 10μM
PDE3B-1-E	Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic	Eukaryotes	6900	0.45	Binding ≤ 10μM
PDE4A-3-E	Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic	Eukaryotes	6900	0.45	Binding ≤ 10μM
PDE4B-2-E	Phosphodiesterase 4B (cluster #2 Of 2), Eukaryotic	Eukaryotes	6900	0.45	Binding ≤ 10μM
PDE4C-2-E	Phosphodiesterase 4C (cluster #2 Of 2), Eukaryotic	Eukaryotes	6900	0.45	Binding ≤ 10μM
PDE4D-2-E	Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic	Eukaryotes	6900	0.45	Binding ≤ 10μM
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	3020	0.48	Binding ≤ 10μM
PDE7A-1-E	Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.47	Binding ≤ 10μM
PDE7B-1-E	Phosphodiesterase 7B (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.47	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1800	0.50	Binding ≤ 10μM
SCN2A-2-E	Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	1800	0.50	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1800	0.50	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1800	0.50	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	8000	0.45	Functional ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	6300	0.46	Functional ≤ 10μM
PDE1B-2-E	Phosphodiesterase 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	100	0.61	Functional ≤ 10μM
PDE1C-2-E	Phosphodiesterase 1C (cluster #2 Of 2), Eukaryotic	Eukaryotes	100	0.61	Functional ≤ 10μM
Q9EPR9-1-E	Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.61	Functional ≤ 10μM
Z50597-2-O	Rattus Norvegicus (cluster #2 Of 5), Other	Other	800	0.53	Binding ≤ 10μM
Z50588-1-O	Canis Familiaris (cluster #1 Of 7), Other	Other	5500	0.46	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	3500	0.48	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.12	5.25	-10.93	1	6	0	73	222.248	2	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Active BioPharma

  • 1173

• Fluorochem

  • M02689

• MicroSource Pharmakon

  • 01501199

• MicroSource World Drugs

  • 01501199

• Molport BB

  • MolPort-004-964-803

And 8 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CNCG-1-E	Phosphodiesterase 6H (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.45	Binding ≤ 10μM
CNRG-1-E	Phosphodiesterase 6G (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.45	Binding ≤ 10μM
PDE1A-1-E	Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	6000	0.37	Binding ≤ 10μM
PDE1B-1-E	Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	9400	0.35	Binding ≤ 10μM
PDE1C-1-E	Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	9400	0.35	Binding ≤ 10μM
PDE4D-2-E	Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic	Eukaryotes	8760	0.35	Binding ≤ 10μM
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	500	0.44	Binding ≤ 10μM
PDE6A-1-E	Rod CGMP-specific 3',5'-cyclic Phosphodiesterase Subunit Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.45	Binding ≤ 10μM
PDE6B-1-E	Phosphodiesterase 6B (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.45	Binding ≤ 10μM
PDE6C-1-E	Phosphodiesterase 6C (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.45	Binding ≤ 10μM
PDE6D-1-E	Phosphodiesterase 6D (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.45	Binding ≤ 10μM
Q864F1-1-E	Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	900	0.42	Binding ≤ 10μM
Q9EPR9-1-E	Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	9400	0.35	Binding ≤ 10μM
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 1), Eukaryotic	Eukaryotes	9000	0.35	Functional ≤ 10μM
Z50590-1-O	Sus Scrofa (cluster #1 Of 1), Other	Other	4750	0.37	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	9000	0.35	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.59	2.82	-126.49	0	7	-2	98	269.264	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	2.52	-46.12	1	7	-1	100	270.272	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	2.48	-50.96	1	7	-1	100	270.272	4	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Tractus

  • TRA0023846

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE1B-1-E	Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	860	0.39	Binding ≤ 10μM
PDE1C-1-E	Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	860	0.39	Binding ≤ 10μM
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	82	0.45	Binding ≤ 10μM
Q9EPR9-1-E	Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	860	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.72	4.08	-51.84	1	6	-1	87	297.338	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	5.7	-9.97	2	6	0	84	298.346	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	6.08	-14.02	2	6	0	84	298.346	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Toronto Research Chemicals

  • H949800

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.42	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.07	1.42	-56.8	2	6	-1	98	269.284	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	2.69	-9.7	3	6	0	95	270.292	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	3.02	-13.64	3	6	0	95	270.292	3	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Specs

  • AF-399/13565047

• Vitas-M

  • STL357774

• eMolecules

  • 45904708
  • 1853520
  • 1860185

And 19 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	3900	0.33	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.54	11.5	-11.15	1	3	0	38	303.409	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.54	11.82	-25.37	2	3	1	39	304.417	3	↓ MOL2 SDF SMILES Flexibase

Analogs

5744976

25145846

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK975469

• eMolecules

  • 1331993
  • 1860184

• Molport

  • MolPort-001-962-285

• Asinex

  • BAS01356972

And 13 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE5A-1-E	Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic	Eukaryotes	4700	0.32	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.29	9.95	-10.36	1	4	0	51	301.349	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.29	10.3	-24.86	2	4	1	52	302.357	4	↓ MOL2 SDF SMILES Flexibase