ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

64549840

Analogs

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CHK1-1-E	Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	21	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CHK1_HUMAN	O14757	Serine/threonine-protein Kinase Chk1, Human	21	0.41	Binding ≤ 1μM
CHK1_HUMAN	O14757	Serine/threonine-protein Kinase Chk1, Human	21	0.41	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)	2.96	6.28	-58.97	5	5	1	85	387.916	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	6.59	-119	6	5	2	86	388.924	4	↓ MOL2 SDF SMILES Flexibase

64550011

Analogs

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CHK1-1-E	Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CHK1_HUMAN	O14757	Serine/threonine-protein Kinase Chk1, Human	2	0.45	Binding ≤ 1μM
CHK1_HUMAN	O14757	Serine/threonine-protein Kinase Chk1, Human	2	0.45	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)	2.59	5.88	-57.48	5	5	1	85	389.451	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	6.2	-121.45	6	5	2	86	390.459	4	↓ MOL2 SDF SMILES Flexibase

64550012

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CHK1-1-E	Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	20	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CHK1_HUMAN	O14757	Serine/threonine-protein Kinase Chk1, Human	20	0.35	Binding ≤ 1μM
CHK1_HUMAN	O14757	Serine/threonine-protein Kinase Chk1, Human	20	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)	1.62	3.71	-68.71	5	8	1	122	460.605	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.62	4.07	-131.71	6	8	2	123	461.613	6	↓ MOL2 SDF SMILES Flexibase

64550013

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CHK1-1-E	Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	16	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CHK1_HUMAN	O14757	Serine/threonine-protein Kinase Chk1, Human	16	0.35	Binding ≤ 1μM
CHK1_HUMAN	O14757	Serine/threonine-protein Kinase Chk1, Human	16	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)	1.65	3.76	-65.19	5	8	1	122	460.605	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	4.03	-129.92	6	8	2	123	461.613	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 370170
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 = 370170 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=370170&filter.purchasability=annotated

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', {
        "ring.id": "370170"        

    });
</script>

ZINC 12

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results