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2007908

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And 2 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	8128	0.40	Binding ≤ 10μM
PTN2-1-E	T-cell Protein-tyrosine Phosphatase (cluster #1 Of 3), Eukaryotic	Eukaryotes	8100	0.40	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)	0.82	4.37	-112.3	1	6	-2	109	267.262	3	↓ MOL2 SDF SMILES Flexibase

1551920

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	6000	0.41	Binding ≤ 10μM
PTN2-1-E	T-cell Protein-tyrosine Phosphatase (cluster #1 Of 3), Eukaryotic	Eukaryotes	9400	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)	-0.59	1.97	-124.27	3	7	-1	126	269.258	3	↓ MOL2 SDF SMILES Flexibase

14952759

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Vendors

American Custom Chemicals Corp.
- CCH0013050
Chembo Pharma
- KB-80763

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DUS3-1-E	Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4000	0.22	Binding ≤ 10μM
PP1A-2-E	Serine/threonine Protein Phosphatase PP1-alpha Catalytic Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	8100	0.21	Binding ≤ 10μM
PP1G-2-E	Serine/threonine Protein Phosphatase PP1-gamma Catalytic Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	8100	0.21	Binding ≤ 10μM
PPAC-1-E	Low Molecular Weight Phosphotyrosine Protein Phosphatase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3100	0.23	Binding ≤ 10μM
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	4800	0.22	Binding ≤ 10μM
PTN2-1-E	T-cell Protein-tyrosine Phosphatase (cluster #1 Of 3), Eukaryotic	Eukaryotes	9900	0.21	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)	-3.75	0.27	-98.84	3	12	-2	188	510.55	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-3.75	0.34	-185.53	2	12	-3	190	509.542	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-3.75	0.34	-189.06	2	12	-3	190	509.542	8	↓ MOL2 SDF SMILES Flexibase

26920345

Analogs

2168323

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Vendors

Innovapharm Make-on-Demand
- VT-00196122

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPAC-1-E	Low Molecular Weight Phosphotyrosine Protein Phosphatase (cluster #1 Of 1), Eukaryotic	Eukaryotes	5600	0.23	Binding ≤ 10μM
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	1600	0.25	Binding ≤ 10μM
PTN2-1-E	T-cell Protein-tyrosine Phosphatase (cluster #1 Of 3), Eukaryotic	Eukaryotes	1300	0.26	Binding ≤ 10μM
PTPRB-1-E	Receptor-type Tyrosine-protein Phosphatase Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	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)	4.71	12.08	-55.76	0	6	-1	88	444.488	7	↓ MOL2 SDF SMILES Flexibase

14210463

Analogs

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Popular Name: INCB-012659 INCB-012659

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Vendors

Chembo Pharma
- KB-78980

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	35	0.29	Binding ≤ 10μM
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	35	0.29	Binding ≤ 10μM
PTN2-1-E	T-cell Protein-tyrosine Phosphatase (cluster #1 Of 3), Eukaryotic	Eukaryotes	25	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)	3.12	3	-58.35	2	9	-1	144	523.616	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	3.19	-78.67	3	9	0	146	524.624	7	↓ MOL2 SDF SMILES Flexibase

14210715

Analogs

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Vendors

Chembo Pharma
- KB-69699

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	4	0.32	Binding ≤ 10μM
PTN2-1-E	T-cell Protein-tyrosine Phosphatase (cluster #1 Of 3), Eukaryotic	Eukaryotes	5	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)	5.19	10.46	-131.2	1	9	-2	139	607.504	10	↓ MOL2 SDF SMILES Flexibase

14955016

Analogs

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Vendors

Chembo Pharma
- KB-75285

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	4100	0.38	Binding ≤ 10μM
PTN2-1-E	T-cell Protein-tyrosine Phosphatase (cluster #1 Of 3), Eukaryotic	Eukaryotes	9200	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)	3.01	7.49	-127.92	0	5	-2	89	306.32	4	↓ MOL2 SDF SMILES Flexibase

49756883

Analogs

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Vendors

Chembo Pharma
- KB-63615

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	140	0.27	Binding ≤ 10μM
PTN2-1-E	T-cell Protein-tyrosine Phosphatase (cluster #1 Of 3), Eukaryotic	Eukaryotes	150	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)	2.79	4.39	-20.52	3	10	0	141	525.612	7	↓ MOL2 SDF SMILES Flexibase

2277650

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And 3 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	3200	0.23	Binding ≤ 10μM
PTN2-1-E	T-cell Protein-tyrosine Phosphatase (cluster #1 Of 3), Eukaryotic	Eukaryotes	7000	0.21	Binding ≤ 10μM
PTPRC-1-E	Leukocyte Common Antigen (cluster #1 Of 3), Eukaryotic	Eukaryotes	9700	0.21	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)	5.79	1.39	-62.88	1	6	-1	95	470.526	8	↓ MOL2 SDF SMILES Flexibase

33395186

Analogs

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Vendors

American Custom Chemicals Corp.
- HCH0316475

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	4100	0.28	Binding ≤ 10μM
PTN2-1-E	T-cell Protein-tyrosine Phosphatase (cluster #1 Of 3), Eukaryotic	Eukaryotes	5300	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)	3.49	10.46	-43.8	0	7	-1	100	421.863	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.49	9.46	-12.69	1	7	0	97	422.871	4	↓ MOL2 SDF SMILES Flexibase

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