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20230303

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12-1-E	Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic	Eukaryotes	680	0.27	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.58	9.68	-15.61	1	8	0	99	447.417	6	↓ MOL2 SDF SMILES Flexibase

20230306

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12-1-E	Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic	Eukaryotes	310	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.25	10.2	-15.38	1	8	0	99	481.862	6	↓ MOL2 SDF SMILES Flexibase

4016164

Analogs

4044209
4824612
4824619
31308800
31351672

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Popular Name: ACID BLUE 25 ACID BLUE 25

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And 8 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12-1-E	Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic	Eukaryotes	9830	0.25	Binding ≤ 10μM
P2RX2-1-E	P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.30	Functional ≤ 10μM
P2RY2-1-E	Purinergic Receptor P2Y2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5610	0.26	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)	1.97	4.62	-46.56	3	7	-1	129	393.4	3	↓ MOL2 SDF SMILES Flexibase

13831234

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Vendors

Active BioPharma
- 2423
ChemMol
- 97901158

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5NTD-1-E	5'-nucleotidase (cluster #1 Of 1), Eukaryotic	Eukaryotes	4810	0.26	Binding ≤ 10μM
P2Y12-1-E	Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7350	0.25	Binding ≤ 10μM
P2RY2-1-E	Purinergic Receptor P2Y2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5310	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)	2.65	5.16	-43.59	3	7	-1	129	427.845	3	↓ MOL2 SDF SMILES Flexibase

31291954

Analogs

31351672
31476925

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BioSynth
- W-109473

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12-1-E	Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2100	0.24	Binding ≤ 10μM
P2RX2-1-E	P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	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)	-1.63	-1.09	-103.7	5	11	-2	213	487.471	4	↓ MOL2 SDF SMILES Flexibase

31850028

Analogs

31850058
31850080
31850146
31850157
31850175

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Vendors

Otava (Virtual)
- 1342674

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12-1-E	Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2100	0.35	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	8.68	-10.62	0	5	0	49	332.473	4	↓ MOL2 SDF SMILES Flexibase

894558

Analogs

31849825
31849953
31849955
31850038
31850040

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Vendors

eMolecules
- 1184835
Asinex
- BAS00287789
Labotest
- LT00160608
Mcule
- MCULE-1425404886
Otava
- 0128660100

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12-1-E	Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4400	0.30	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)	2.77	-3.02	-12.48	0	5	0	49	352.463	3	↓ MOL2 SDF SMILES Flexibase

3991301

Analogs

31849843
31850052
31850068
31850280

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Vendors

Otava (Virtual)
- 1342703

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12-1-E	Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic	Eukaryotes	660	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.33	-2.68	-12.59	0	5	0	49	366.49	4	↓ MOL2 SDF SMILES Flexibase

4629873

Analogs

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Popular Name: Leukotriene E4 Leukotriene E4

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12-2-E	Purinergic Receptor P2Y12 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1	0.42	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)	2.16	11.81	-79.77	4	6	-1	128	438.61	18	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	11.51	-103.74	3	6	-2	127	437.602	18	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.16	9.84	-40.54	5	6	0	125	439.618	18	↓ MOL2 SDF SMILES Flexibase

5318265

Analogs

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Popular Name: RS.-82856 RS.-82856

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Vendors

Tractus
- TRA0130424

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE3A-1-E	Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.43	Binding ≤ 10μM
PDE3B-1-E	Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.43	Binding ≤ 10μM
PDE4A-1-E	Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic	Eukaryotes	6	0.41	Binding ≤ 10μM
PDE4B-1-E	Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.41	Binding ≤ 10μM
PDE4C-1-E	Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.41	Binding ≤ 10μM
PDE4D-1-E	Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.41	Binding ≤ 10μM
P2Y12-1-E	Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic	Eukaryotes	440	0.32	Functional ≤ 10μM
Z50587-4-O	Homo Sapiens (cluster #4 Of 9), Other	Other	50	0.37	Functional ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	80	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.34	9.05	-21.23	1	7	0	74	384.48	6	↓ MOL2 SDF SMILES Flexibase

3871541

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And 35 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE3A-1-E	Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic	Eukaryotes	82	0.62	Binding ≤ 10μM
PDE3B-1-E	Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic	Eukaryotes	82	0.62	Binding ≤ 10μM
P2Y12-1-E	Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1050	0.52	Functional ≤ 10μM
PDE3A-1-E	Phosphodiesterase 3A (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.64	Functional ≤ 10μM
PDE3B-1-E	Phosphodiesterase 3B (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.64	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	2600	0.49	Functional ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	270	0.57	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	800	0.53	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)	1.77	5.23	-11.96	1	4	0	45	256.092	0	↓ MOL2 SDF SMILES Flexibase

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