ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36124406

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CDK1-1-E	Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	1070	0.27	Binding ≤ 10μM
CDK2-1-E	Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic	Eukaryotes	120	0.31	Binding ≤ 10μM
Z80018-2-O	A-375 (Malignant Melanoma Cells) (cluster #2 Of 4), Other	Other	9450	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CDK2_HUMAN	P24941	Cyclin-dependent Kinase 2, Human	120	0.31	Binding ≤ 1μM
CDK1_HUMAN	P06493	Cyclin-dependent Kinase 1, Human	1070	0.27	Binding ≤ 10μM
CDK2_HUMAN	P24941	Cyclin-dependent Kinase 2, Human	120	0.31	Binding ≤ 10μM
Z80018	Z80018	A-375 (Malignant Melanoma Cells)	9450	0.23	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)	0.66	3.49	-62.65	6	11	0	183	451.415	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.66	3.09	-59.84	5	11	-1	181	450.407	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.66	2.71	-73.98	7	11	1	180	452.423	6	↓ MOL2 SDF SMILES Flexibase

36124408

Analogs

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Popular Name: ethyl ethyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CDK1-1-E	Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	466	0.25	Binding ≤ 10μM
CDK2-1-E	Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic	Eukaryotes	62	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CDK1_HUMAN	P06493	Cyclin-dependent Kinase 1, Human	466	0.25	Binding ≤ 1μM
CDK2_HUMAN	P24941	Cyclin-dependent Kinase 2, Human	62	0.28	Binding ≤ 1μM
CDK1_HUMAN	P06493	Cyclin-dependent Kinase 1, Human	466	0.25	Binding ≤ 10μM
CDK2_HUMAN	P24941	Cyclin-dependent Kinase 2, Human	62	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)	2.33	8.51	-59.44	3	12	-1	182	521.482	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	10.23	-22.45	4	12	0	175	522.49	10	↓ MOL2 SDF SMILES Flexibase

36124411

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CDK1-1-E	Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	1410	0.25	Binding ≤ 10μM
CDK2-1-E	Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic	Eukaryotes	140	0.29	Binding ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	4024	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CDK2_HUMAN	P24941	Cyclin-dependent Kinase 2, Human	140	0.29	Binding ≤ 1μM
CDK1_HUMAN	P06493	Cyclin-dependent Kinase 1, Human	1410	0.25	Binding ≤ 10μM
CDK2_HUMAN	P24941	Cyclin-dependent Kinase 2, Human	140	0.29	Binding ≤ 10μM
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	4024	0.23	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)	0.08	0.51	-51.74	7	12	0	203	481.441	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.08	-0.09	-68.58	8	12	1	200	482.449	7	↓ MOL2 SDF SMILES Flexibase

64548863

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	230	0.40	Binding ≤ 10μM
JAK3-1-E	Tyrosine-protein Kinase JAK3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3250	0.33	Binding ≤ 10μM
TYK2-1-E	Tyrosine-protein Kinase TYK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	360	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK1_HUMAN	P23458	Tyrosine-protein Kinase JAK1, Human	230	0.40	Binding ≤ 1μM
TYK2_HUMAN	P29597	Tyrosine-protein Kinase TYK2, Human	360	0.39	Binding ≤ 1μM
JAK1_HUMAN	P23458	Tyrosine-protein Kinase JAK1, Human	230	0.40	Binding ≤ 10μM
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	3250	0.33	Binding ≤ 10μM
TYK2_HUMAN	P29597	Tyrosine-protein Kinase TYK2, Human	360	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)	3.28	10.93	-11.81	3	6	0	86	315.283	3	↓ MOL2 SDF SMILES Flexibase

64549419

Analogs

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Popular Name: ethyl ethyl

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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)	3.57	12.7	-12.64	3	8	0	112	351.366	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 60797
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 = 60797 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=60797&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": "60797"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results