ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

34560677

Analogs

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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)	1.61	3.85	-64.31	1	7	-1	107	318.305	5	↓ MOL2 SDF SMILES Flexibase

34560678

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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)	1.61	4.25	-58.41	1	7	-1	107	318.305	5	↓ MOL2 SDF SMILES Flexibase

34560679

Analogs

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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)	1.61	5.03	-58.56	1	7	-1	107	318.305	5	↓ MOL2 SDF SMILES Flexibase

34560680

Analogs

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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)	1.61	5.36	-59.11	1	7	-1	107	318.305	5	↓ MOL2 SDF SMILES Flexibase

3591058

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCNA1-1-E	Cyclin A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	78	0.43	Binding ≤ 10μM
CCNA2-1-E	Cyclin A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	78	0.43	Binding ≤ 10μM
CCNB1-1-E	G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	120	0.42	Binding ≤ 10μM
CCNB2-1-E	G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	120	0.42	Binding ≤ 10μM
CCNB3-1-E	G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	120	0.42	Binding ≤ 10μM
CCND1-1-E	G1/S-specific Cyclin D1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	71	0.44	Binding ≤ 10μM
CCND2-1-E	G1/S-specific Cyclin D2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	42	0.45	Binding ≤ 10μM
CDK1-3-E	Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic	Eukaryotes	1800	0.35	Binding ≤ 10μM
CDK2-1-E	Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic	Eukaryotes	80	0.43	Binding ≤ 10μM
CDK4-2-E	Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic	Eukaryotes	42	0.45	Binding ≤ 10μM
CDK6-1-E	Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	71	0.44	Binding ≤ 10μM
FGFR1-1-E	Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6700	0.31	Binding ≤ 10μM
LCK-1-E	Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic	Eukaryotes	2300	0.34	Binding ≤ 10μM
PGFRB-1-E	Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.32	Binding ≤ 10μM
VGFR1-1-E	Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2800	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CCNA1_HUMAN	P78396	Cyclin A1, Human	78	0.43	Binding ≤ 1μM
CCNA2_HUMAN	P20248	Cyclin A2, Human	78	0.43	Binding ≤ 1μM
CDK1_HUMAN	P06493	Cyclin-dependent Kinase 1, Human	120	0.42	Binding ≤ 1μM
CDK2_HUMAN	P24941	Cyclin-dependent Kinase 2, Human	440	0.39	Binding ≤ 1μM
CDK4_HUMAN	P11802	Cyclin-dependent Kinase 4, Human	2	0.53	Binding ≤ 1μM
CDK6_HUMAN	Q00534	Cyclin-dependent Kinase 6, Human	71	0.44	Binding ≤ 1μM
CCND1_HUMAN	P24385	G1/S-specific Cyclin D1, Human	71	0.44	Binding ≤ 1μM
CCND2_HUMAN	P30279	G1/S-specific Cyclin D2, Human	42	0.45	Binding ≤ 1μM
CCNB1_HUMAN	P14635	G2/mitotic-specific Cyclin B1, Human	120	0.42	Binding ≤ 1μM
CCNB2_HUMAN	O95067	G2/mitotic-specific Cyclin B2, Human	120	0.42	Binding ≤ 1μM
CCNB3_HUMAN	Q8WWL7	G2/mitotic-specific Cyclin B3, Human	120	0.42	Binding ≤ 1μM
CCNA1_HUMAN	P78396	Cyclin A1, Human	78	0.43	Binding ≤ 10μM
CCNA2_HUMAN	P20248	Cyclin A2, Human	78	0.43	Binding ≤ 10μM
CDK1_HUMAN	P06493	Cyclin-dependent Kinase 1, Human	120	0.42	Binding ≤ 10μM
CDK2_HUMAN	P24941	Cyclin-dependent Kinase 2, Human	440	0.39	Binding ≤ 10μM
CDK4_HUMAN	P11802	Cyclin-dependent Kinase 4, Human	2	0.53	Binding ≤ 10μM
CDK6_HUMAN	Q00534	Cyclin-dependent Kinase 6, Human	71	0.44	Binding ≤ 10μM
FGFR1_HUMAN	P11362	Fibroblast Growth Factor Receptor 1, Human	6700	0.31	Binding ≤ 10μM
CCND1_HUMAN	P24385	G1/S-specific Cyclin D1, Human	71	0.44	Binding ≤ 10μM
CCND2_HUMAN	P30279	G1/S-specific Cyclin D2, Human	42	0.45	Binding ≤ 10μM
CCNB1_HUMAN	P14635	G2/mitotic-specific Cyclin B1, Human	120	0.42	Binding ≤ 10μM
CCNB2_HUMAN	O95067	G2/mitotic-specific Cyclin B2, Human	120	0.42	Binding ≤ 10μM
CCNB3_HUMAN	Q8WWL7	G2/mitotic-specific Cyclin B3, Human	120	0.42	Binding ≤ 10μM
PGFRB_HUMAN	P09619	Platelet-derived Growth Factor Receptor Beta, Human	5000	0.32	Binding ≤ 10μM
LCK_HUMAN	P06239	Tyrosine-protein Kinase LCK, Human	2300	0.34	Binding ≤ 10μM
VGFR1_HUMAN	P17948	Vascular Endothelial Growth Factor Receptor 1, Human	2800	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)	1.81	-3.42	-20.42	2	6	0	74	308.341	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.81	-3.78	-44.19	3	6	1	75	309.349	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14167
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 = 14167 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14167&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": "14167"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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