ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66251010

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK1-1-E	Tyrosine-protein Kinase JAK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.48	Binding ≤ 10μM
JAK3-2-E	Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	160	0.56	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	160	0.56	Binding ≤ 1μM
JAK1_HUMAN	P23458	Tyrosine-protein Kinase JAK1, Human	1700	0.48	Binding ≤ 10μM
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	160	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)	2.68	8.41	-8.64	1	4	0	45	230.315	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	8.88	-28.37	2	4	1	46	231.323	2	↓ MOL2 SDF SMILES Flexibase

66251072

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK1-1-E	Tyrosine-protein Kinase JAK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	720	0.48	Binding ≤ 10μM
JAK3-2-E	Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	370	0.50	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK1_HUMAN	P23458	Tyrosine-protein Kinase JAK1, Human	720	0.48	Binding ≤ 1μM
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	370	0.50	Binding ≤ 1μM
JAK1_HUMAN	P23458	Tyrosine-protein Kinase JAK1, Human	720	0.48	Binding ≤ 10μM
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	370	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)	2.46	9.09	-8.5	1	4	0	45	244.342	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	9.55	-28.47	2	4	1	46	245.35	2	↓ MOL2 SDF SMILES Flexibase

66251073

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK3-2-E	Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	65	0.56	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	65	0.56	Binding ≤ 1μM
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	65	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)	2.92	8.92	-8.36	1	4	0	45	244.342	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	9.38	-28.21	2	4	1	46	245.35	2	↓ MOL2 SDF SMILES Flexibase

66251074

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK3-2-E	Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	65	0.56	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	65	0.56	Binding ≤ 1μM
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	65	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)	2.92	9.38	-8.36	1	4	0	45	244.342	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	9.84	-28.07	2	4	1	46	245.35	2	↓ MOL2 SDF SMILES Flexibase

66251075

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK3-2-E	Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	65	0.56	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	65	0.56	Binding ≤ 1μM
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	65	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)	2.92	9.38	-8.33	1	4	0	45	244.342	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	9.84	-28.09	2	4	1	46	245.35	2	↓ MOL2 SDF SMILES Flexibase

66251076

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK3-2-E	Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	65	0.56	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	65	0.56	Binding ≤ 1μM
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	65	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)	2.92	8.92	-8.43	1	4	0	45	244.342	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	9.38	-28.24	2	4	1	46	245.35	2	↓ MOL2 SDF SMILES Flexibase

66251077

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK3-2-E	Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	20	0.57	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	20	0.57	Binding ≤ 1μM
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	20	0.57	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)	2.93	9.15	-8.59	1	4	0	45	258.369	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	9.62	-28.32	2	4	1	46	259.377	2	↓ MOL2 SDF SMILES Flexibase

66251078

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK3-2-E	Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	20	0.57	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	20	0.57	Binding ≤ 1μM
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	20	0.57	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)	2.93	9.51	-8.24	1	4	0	45	258.369	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	9.98	-28.27	2	4	1	46	259.377	2	↓ MOL2 SDF SMILES Flexibase

66251079

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK3-2-E	Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	20	0.57	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	20	0.57	Binding ≤ 1μM
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	20	0.57	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)	2.93	9.99	-8.25	1	4	0	45	258.369	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	10.45	-28.11	2	4	1	46	259.377	2	↓ MOL2 SDF SMILES Flexibase

66251080

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK3-2-E	Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	20	0.57	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	20	0.57	Binding ≤ 1μM
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	20	0.57	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)	2.93	9.76	-8.24	1	4	0	45	258.369	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	10.22	-28.1	2	4	1	46	259.377	2	↓ MOL2 SDF SMILES Flexibase

66251118

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK3-2-E	Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	61	0.53	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	61	0.53	Binding ≤ 1μM
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	61	0.53	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)	3.43	9.51	-8.28	1	4	0	45	258.369	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.43	9.97	-28.21	2	4	1	46	259.377	3	↓ MOL2 SDF SMILES Flexibase

66251119

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK3-2-E	Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	61	0.53	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	61	0.53	Binding ≤ 1μM
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	61	0.53	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)	3.43	10.05	-8.31	1	4	0	45	258.369	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.43	10.51	-28.09	2	4	1	46	259.377	3	↓ MOL2 SDF SMILES Flexibase

66251120

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK3-2-E	Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	61	0.53	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	61	0.53	Binding ≤ 1μM
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	61	0.53	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)	3.43	10.05	-8.37	1	4	0	45	258.369	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.43	10.51	-28.12	2	4	1	46	259.377	3	↓ MOL2 SDF SMILES Flexibase

66251121

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK3-2-E	Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	61	0.53	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	61	0.53	Binding ≤ 1μM
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	61	0.53	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)	3.43	9.51	-8.37	1	4	0	45	258.369	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.43	9.97	-28.17	2	4	1	46	259.377	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 285341
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 285341 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=285341&filter.purchasability=annotated

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<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', {
        "ring.id": "285341"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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