ZINC 12

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)	2.48	9.31	-53.09	4	8	1	99	379.492	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	8.03	-11.29	3	8	0	95	378.484	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	9.25	-95.89	5	8	2	100	380.5	5	↓ MOL2 SDF SMILES Flexibase

64539084

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104295-1-O	Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other	Other	37	0.37	Binding ≤ 10μM
Z104296-1-O	Cyclin-dependent Kinase 1/cyclin B1 (cluster #1 Of 2), Other	Other	5422	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104295	Z104295	Cyclin-dependent Kinase 4/cyclin D1	37	0.37	Binding ≤ 1μM
Z104296	Z104296	Cyclin-dependent Kinase 1/cyclin B1	5422	0.26	Binding ≤ 10μM
Z104295	Z104295	Cyclin-dependent Kinase 4/cyclin D1	37	0.37	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)	2.11	8.47	-57.7	4	8	1	99	391.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	8.33	-75.09	3	8	0	98	390.373	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	8.31	-95.39	5	8	2	100	392.389	5	↓ MOL2 SDF SMILES Flexibase

64539103

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104295-1-O	Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other	Other	532	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104295	Z104295	Cyclin-dependent Kinase 4/cyclin D1	532	0.35	Binding ≤ 1μM
Z104295	Z104295	Cyclin-dependent Kinase 4/cyclin D1	532	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)	1.20	7.78	-54.44	4	8	1	99	337.411	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	6.5	-11.85	3	8	0	95	336.403	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	7.72	-95.98	5	8	2	100	338.419	4	↓ MOL2 SDF SMILES Flexibase

64539289

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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	2179	0.26	Binding ≤ 10μM
CCNA2-1-E	Cyclin A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2179	0.26	Binding ≤ 10μM
CDK2-1-E	Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic	Eukaryotes	2179	0.26	Binding ≤ 10μM
Z104295-1-O	Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other	Other	17	0.35	Binding ≤ 10μM
Z104296-1-O	Cyclin-dependent Kinase 1/cyclin B1 (cluster #1 Of 2), Other	Other	8799	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104295	Z104295	Cyclin-dependent Kinase 4/cyclin D1	17	0.35	Binding ≤ 1μM
CCNA1_HUMAN	P78396	Cyclin A1, Human	2179	0.26	Binding ≤ 10μM
CCNA2_HUMAN	P20248	Cyclin A2, Human	2179	0.26	Binding ≤ 10μM
Z104296	Z104296	Cyclin-dependent Kinase 1/cyclin B1	8799	0.23	Binding ≤ 10μM
CDK2_HUMAN	P24941	Cyclin-dependent Kinase 2, Human	2179	0.26	Binding ≤ 10μM
Z104295	Z104295	Cyclin-dependent Kinase 4/cyclin D1	17	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)	3.02	6.55	-11.81	3	9	0	106	442.955	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	8.85	-44.85	4	9	1	107	443.963	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	6.51	-33.46	4	9	1	107	443.963	7	↓ MOL2 SDF SMILES Flexibase

64539290

Analogs

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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	1939	0.28	Binding ≤ 10μM
CCNA2-1-E	Cyclin A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1939	0.28	Binding ≤ 10μM
CDK2-1-E	Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic	Eukaryotes	1939	0.28	Binding ≤ 10μM
Z104295-1-O	Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other	Other	13	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104295	Z104295	Cyclin-dependent Kinase 4/cyclin D1	13	0.38	Binding ≤ 1μM
CCNA1_HUMAN	P78396	Cyclin A1, Human	1939	0.28	Binding ≤ 10μM
CCNA2_HUMAN	P20248	Cyclin A2, Human	1939	0.28	Binding ≤ 10μM
CDK2_HUMAN	P24941	Cyclin-dependent Kinase 2, Human	1939	0.28	Binding ≤ 10μM
Z104295	Z104295	Cyclin-dependent Kinase 4/cyclin D1	13	0.38	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)	3.74	9.85	-48.06	4	8	1	99	413.937	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	8.59	-10.58	3	8	0	95	412.929	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	9.82	-94.11	5	8	2	100	414.945	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 365960
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 = 365960 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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": "365960"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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