ZINC 12

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

Analogs

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Vendors

Activity (Go SEA)

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

58172

Analogs

4482687

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Popular Name: Caffeic acid Caffeic acid

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Vendors

And 63 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-4-E	Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic	Eukaryotes	2380	0.61	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	9060	0.54	Binding ≤ 10μM
CAH14-4-E	Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic	Eukaryotes	8710	0.54	Binding ≤ 10μM
CAH2-13-E	Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic	Eukaryotes	1610	0.62	Binding ≤ 10μM
CAH3-1-E	Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic	Eukaryotes	10000	0.54	Binding ≤ 10μM
CAH5A-6-E	Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic	Eukaryotes	6490	0.56	Binding ≤ 10μM
CAH5B-4-E	Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic	Eukaryotes	9080	0.54	Binding ≤ 10μM
CAH6-2-E	Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic	Eukaryotes	7330	0.55	Binding ≤ 10μM
CAH7-2-E	Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic	Eukaryotes	6420	0.56	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	7870	0.55	Binding ≤ 10μM
LOX1-1-E	Seed Lipoxygenase-1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3000	0.59	Binding ≤ 10μM
O49150-1-E	5-lipoxygenase (cluster #1 Of 2), Eukaryotic	Eukaryotes	4000	0.58	Binding ≤ 10μM
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	3060	0.59	Binding ≤ 10μM
Z100766-1-O	Radical Scavenging Activity (cluster #1 Of 2), Other	Other	2900	0.60	Functional ≤ 10μM
Z50185-2-O	Staphylococcus Aureus (cluster #2 Of 4), Other	Other	2780	0.60	Functional ≤ 10μM
Z50186-1-O	Staphylococcus Epidermidis (cluster #1 Of 2), Other	Other	2780	0.60	Functional ≤ 10μM
Z50594-8-O	Mus Musculus (cluster #8 Of 9), Other	Other	190	0.72	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)	0.94	1.43	-49.59	2	4	-1	81	179.151	2	↓ MOL2 SDF SMILES Flexibase

28092924

Analogs

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Popular Name: Senda-chrome al Senda-chrome al

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Vendors

Tetrahedron Building Blocks
- TS74597

Activity (Go SEA)

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	5200	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.71	6.81	-110.93	1	6	-2	118	298.25	3	↓ MOL2 SDF SMILES Flexibase

244514

Analogs

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And 12 More

Activity (Go SEA)

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	3000	0.45	Binding ≤ 10μM
PTPA-1-B	Protein Phosphatase 2A Regulatory Subunit B' (cluster #1 Of 1), Bacterial	Bacteria	1600	0.48	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.87	5.49	-54.5	1	4	-1	65	230.243	2	↓ MOL2 SDF SMILES Flexibase

28456616

Analogs

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Vendors

Chembo Pharma
- KB-81125

Activity (Go SEA)

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	18	0.34	Binding ≤ 10μM
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	18	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.04	4.33	-143.92	5	10	-1	171	459.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.04	2.95	-119.56	4	10	-2	166	458.427	6	↓ MOL2 SDF SMILES Flexibase

14954265

Analogs

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Vendors

Chembo Pharma
- KB-70899

Activity (Go SEA)

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	2100	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.67	5.77	-59.1	3	9	-1	148	409.374	8	↓ MOL2 SDF SMILES Flexibase

6475522

Analogs

38213598

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Vendors

American Custom Chemicals Corp.
- CHM0292991
Chembo Pharma
- KB-64248

Activity (Go SEA)

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	2500	0.56	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)	0.36	-5.71	-11.54	1	5	0	66	212.23	1	↓ MOL2 SDF SMILES Flexibase

6406655

Analogs

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Vendors

American Custom Chemicals Corp.
- CHM0292970
Chembo Pharma
- KB-64242

Activity (Go SEA)

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	2500	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.14	-5.11	-13.1	1	6	0	75	318.354	3	↓ MOL2 SDF SMILES Flexibase

14952759

Analogs

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Vendors

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

Activity (Go SEA)

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

13541343

Analogs

12136890

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And 1 More

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	9100	0.26	Binding ≤ 10μM
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	2600	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	6.03	-56.78	1	7	-1	109	384.389	5	↓ MOL2 SDF SMILES Flexibase

2579321

Analogs

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Vendors

Bosche Scientific
- B18830
Ambinter
- Amb8383471

Activity (Go SEA)

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	740	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.00	12.75	-11.41	1	3	0	50	390.438	4	↓ 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

Activity (Go SEA)

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

2579320

Analogs

4530374

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Vendors

Bosche Scientific
- B18829
Ambinter
- Amb8383470

Activity (Go SEA)

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	920	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.50	13.63	-8.89	1	2	0	33	376.455	4	↓ MOL2 SDF SMILES Flexibase

3097194

Analogs

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Vendors

Scientific Exchange (make on demand)
- Z-023859
AKOS (make-on-demand)
- AKOS001718669

Activity (Go SEA)

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	0.24	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)	3.26	4.54	-36.84	1	12	-1	190	470.424	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	4.54	-39.34	1	12	-1	190	470.424	5	↓ MOL2 SDF SMILES Flexibase

1642928

Analogs

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Vendors

NCI Plated 2007
- 668394

Activity (Go SEA)

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	8500	0.30	Binding ≤ 10μM
MPIP2-1-E	Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic	Eukaryotes	640	0.36	Binding ≤ 10μM
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	8000	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)	4.25	3.23	-41.73	1	5	-1	86	451.094	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.25	3.99	-92.12	0	5	-2	88	450.086	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	5.32	-46.11	0	5	-1	82	451.094	3	↓ MOL2 SDF SMILES Flexibase

13587215

Analogs

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Vendors

Chembo Pharma
- KB-75314

Activity (Go SEA)

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	7943	0.19	Binding ≤ 10μM
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	9000	0.19	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)	0.89	4.47	-71.34	4	12	-1	184	517.511	15	↓ MOL2 SDF SMILES Flexibase

26920281

Analogs

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Vendors

Innovapharm Make-on-Demand
- VT-00196088

Activity (Go SEA)

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	10000	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)	2.58	5.93	-57.46	1	6	-1	99	354.363	4	↓ MOL2 SDF SMILES Flexibase

22445353

Analogs

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Vendors

Chembo Pharma
- KB-80254

Activity (Go SEA)

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	8000	0.22	Binding ≤ 10μM
PTN11-1-E	Protein-tyrosine Phosphatase 2C (cluster #1 Of 3), Eukaryotic	Eukaryotes	5000	0.23	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)	2.00	8.12	-50.25	5	9	1	124	428.524	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	8.06	-51.54	5	9	1	124	428.524	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	5.74	-17.27	4	9	0	123	427.516	5	↓ MOL2 SDF SMILES Flexibase

6028400

Analogs

4418643

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Vendors

And 12 More

Activity (Go SEA)

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	8600	0.20	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)	8.47	-0.42	-12.49	2	3	0	48	464.568	5	↓ MOL2 SDF SMILES Flexibase

1700208

Analogs

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And 24 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES-10-E	Acetylcholinesterase (cluster #10 Of 12), Eukaryotic	Eukaryotes	320	0.76	Binding ≤ 10μM
CHLE-1-E	Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic	Eukaryotes	2290	0.66	Binding ≤ 10μM
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	930	0.70	Binding ≤ 10μM
I23O1-1-E	Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic	Eukaryotes	7100	0.60	Binding ≤ 10μM
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	1640	0.67	Binding ≤ 10μM
PTPRC-3-E	Leukocyte Common Antigen (cluster #3 Of 3), Eukaryotic	Eukaryotes	3000	0.64	Binding ≤ 10μM
Q4U254-1-V	Human Rhinovirus A Protease (cluster #1 Of 3), Viral	Viruses	8200	0.59	Binding ≤ 10μM
Z81338-1-O	T-cells (cluster #1 Of 3), Other	Other	7000	0.60	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.67	6.09	-12.34	0	2	0	34	158.156	0	↓ MOL2 SDF SMILES Flexibase

14210715

Analogs

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Vendors

Chembo Pharma
- KB-69699

Activity (Go SEA)

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

2139624

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Lobaric acid Lobaric acid

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Vendors

IBScreen Bioactives
- Bio-0624
ZereneX Building Blocks
- ZBioX-0496

Activity (Go SEA)

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	870	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.22	12.15	-60.15	1	8	-1	130	455.483	10	↓ MOL2 SDF SMILES Flexibase

49670025

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DUS1-1-E	Dual Specificity Protein Phosphatase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2800	0.19	Binding ≤ 10μM
DUS3-2-E	Dual Specificity Protein Phosphatase 3 (cluster #2 Of 3), Eukaryotic	Eukaryotes	270	0.23	Binding ≤ 10μM
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	2200	0.20	Binding ≤ 10μM
PTN7-1-E	Protein-tyrosine Phosphatase LC-PTP (cluster #1 Of 1), Eukaryotic	Eukaryotes	2400	0.20	Binding ≤ 10μM
PTPRC-3-E	Leukocyte Common Antigen (cluster #3 Of 3), Eukaryotic	Eukaryotes	1800	0.20	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)	0.52	8.73	-53.3	0	10	-1	134	617.776	8	↓ MOL2 SDF SMILES Flexibase

49670134

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DUS1-1-E	Dual Specificity Protein Phosphatase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	460	0.22	Binding ≤ 10μM
DUS3-1-E	Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	18	0.27	Binding ≤ 10μM
MPIP1-2-E	Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic	Eukaryotes	2400	0.20	Binding ≤ 10μM
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	460	0.22	Binding ≤ 10μM
PTN7-1-E	Protein-tyrosine Phosphatase LC-PTP (cluster #1 Of 1), Eukaryotic	Eukaryotes	620	0.22	Binding ≤ 10μM
PTPRC-1-E	Leukocyte Common Antigen (cluster #1 Of 3), Eukaryotic	Eukaryotes	460	0.22	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)	2.63	12.53	-51.54	0	8	-1	106	611.146	9	↓ MOL2 SDF SMILES Flexibase

49670037

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DUS1-1-E	Dual Specificity Protein Phosphatase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	780	0.22	Binding ≤ 10μM
DUS3-1-E	Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	78	0.26	Binding ≤ 10μM
MPIP1-2-E	Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic	Eukaryotes	3400	0.20	Binding ≤ 10μM
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	1800	0.21	Binding ≤ 10μM
PTN7-1-E	Protein-tyrosine Phosphatase LC-PTP (cluster #1 Of 1), Eukaryotic	Eukaryotes	1500	0.21	Binding ≤ 10μM
PTPRC-1-E	Leukocyte Common Antigen (cluster #1 Of 3), Eukaryotic	Eukaryotes	610	0.22	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.95	12.04	-51.46	0	8	-1	106	576.701	9	↓ MOL2 SDF SMILES Flexibase

49694485

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DUS1-1-E	Dual Specificity Protein Phosphatase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	470	0.22	Binding ≤ 10μM
DUS3-1-E	Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	71	0.25	Binding ≤ 10μM
MPIP1-2-E	Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic	Eukaryotes	3400	0.19	Binding ≤ 10μM
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	590	0.22	Binding ≤ 10μM
PTN7-1-E	Protein-tyrosine Phosphatase LC-PTP (cluster #1 Of 1), Eukaryotic	Eukaryotes	1200	0.21	Binding ≤ 10μM
PTPRC-1-E	Leukocyte Common Antigen (cluster #1 Of 3), Eukaryotic	Eukaryotes	300	0.23	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)	2.58	12.62	-50.63	0	8	-1	106	611.146	9	↓ MOL2 SDF SMILES Flexibase

4213833

Analogs

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Popular Name: MES MES

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Vendors

NCI Diversity 3
- 45384
NCI Plated 2007
- 45384

Activity (Go SEA)

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	5100	0.19	Binding ≤ 10μM
MPIP2-1-E	Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic	Eukaryotes	370	0.24	Binding ≤ 10μM
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	8700	0.19	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.48	3.16	-41.83	4	12	-1	190	519.49	7	↓ MOL2 SDF SMILES Flexibase

45262037

Analogs

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Vendors

W&J PharmaChem
- 202145

Activity (Go SEA)

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	1650	0.23	Binding ≤ 10μM
PTN2-2-E	T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic	Eukaryotes	5990	0.21	Binding ≤ 10μM
PYGM-1-E	Muscle Glycogen Phosphorylase (cluster #1 Of 4), Eukaryotic	Eukaryotes	7800	0.20	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)	7.17	13.92	-54.4	1	4	-1	69	477.713	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.17	14.08	-75.61	2	4	0	70	478.721	1	↓ MOL2 SDF SMILES Flexibase

35570622

Analogs

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Vendors

W&J PharmaChem
- 202137

Activity (Go SEA)

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	2600	0.22	Binding ≤ 10μM
PTN2-2-E	T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic	Eukaryotes	8440	0.20	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)	7.28	14.93	-54.88	0	4	-1	66	478.697	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.28	12.97	-9.02	1	4	0	63	479.705	1	↓ MOL2 SDF SMILES Flexibase

14955016

Analogs

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Vendors

Chembo Pharma
- KB-75285

Activity (Go SEA)

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

49723001

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DUS1-1-E	Dual Specificity Protein Phosphatase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	520	0.22	Binding ≤ 10μM
DUS3-1-E	Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	74	0.25	Binding ≤ 10μM
MPIP1-2-E	Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic	Eukaryotes	2800	0.19	Binding ≤ 10μM
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	420	0.22	Binding ≤ 10μM
PTN7-1-E	Protein-tyrosine Phosphatase LC-PTP (cluster #1 Of 1), Eukaryotic	Eukaryotes	870	0.21	Binding ≤ 10μM
PTPRC-1-E	Leukocyte Common Antigen (cluster #1 Of 3), Eukaryotic	Eukaryotes	500	0.22	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)	2.07	12.21	-50.97	0	8	-1	106	594.691	9	↓ MOL2 SDF SMILES Flexibase

45339167

Analogs

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Vendors

Chembo Pharma
- KB-79818

Activity (Go SEA)

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	70	0.31	Binding ≤ 10μM
PTPRB-1-E	Receptor-type Tyrosine-protein Phosphatase Beta (cluster #1 Of 1), 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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.06	5.61	-57.39	2	9	-1	138	482.604	12	↓ MOL2 SDF SMILES Flexibase

45338320

Analogs

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Vendors

American Custom Chemicals Corp.
- HCH0316537
Chembo Pharma
- KB-72980

Activity (Go SEA)

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	130	0.31	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.76	8.26	-17.56	1	6	0	70	437.496	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	6.61	-47.51	0	6	-1	76	436.488	4	↓ MOL2 SDF SMILES Flexibase

49756883

Analogs

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Vendors

Chembo Pharma
- KB-63615

Activity (Go SEA)

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

43201585

Analogs

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Vendors

American Custom Chemicals Corp.
- CHM0292968
Chembo Pharma
- KB-73016

Activity (Go SEA)

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	30	0.50	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.28	-1.32	-12.31	2	7	0	96	308.315	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	-2.3	-109.97	0	7	-2	105	306.299	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	-0.66	-47.7	1	7	-1	99	307.307	2	↓ MOL2 SDF SMILES Flexibase

2277650

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And 3 More

Activity (Go SEA)

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

Activity (Go SEA)

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

1669713

Analogs

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And 34 More

Activity (Go SEA)

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	5290	0.46	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.41	-4.68	-39.03	0	5	-1	91	237.212	1	↓ MOL2 SDF SMILES Flexibase

21984106

Analogs

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Activity (Go SEA)

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	10000	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)	-2.69	3.25	-160.83	3	8	-2	157	281.22	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = PTN1-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'PTN1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=PTN1-1-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "target.name": "PTN1-1-E",        
        "target.type": "B10"        

    });
</script>