ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13680742

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY-1-E	Thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	5100	0.34	Binding ≤ 10μM
Z81045-1-O	Human Squamous Carcinoma Cell Line (cluster #1 Of 1), Other	Other	1500	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY_HUMAN	P04818	Thymidylate Synthase, Human	130	0.44	Binding ≤ 1μM
TYSY_HUMAN	P04818	Thymidylate Synthase, Human	130	0.44	Binding ≤ 10μM
Z81045	Z81045	Human Squamous Carcinoma Cell Line	1500	0.37	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)	1.88	6.7	-17.43	4	8	0	133	317.33	3	↓ MOL2 SDF SMILES Flexibase

13680744

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY-1-E	Thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	2200	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY_HUMAN	P04818	Thymidylate Synthase, Human	130	0.46	Binding ≤ 1μM
TYSY_HUMAN	P04818	Thymidylate Synthase, Human	130	0.46	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)	3.20	7.35	-13.32	4	5	0	88	341.223	2	↓ MOL2 SDF SMILES Flexibase

13680746

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DYR-1-E	Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic	Eukaryotes	420	0.28	Binding ≤ 10μM
TYSY-1-E	Thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	90	0.31	Binding ≤ 10μM
TYSY-1-B	Thymidylate Synthase (cluster #1 Of 1), Bacterial	Bacteria	540	0.27	Binding ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	2900	0.24	Functional ≤ 10μM
Z80408-1-O	R1-CCRF-CEM (Lymphoblastic Leukemia) (cluster #1 Of 1), Other	Other	7050	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DYR_HUMAN	P00374	Dihydrofolate Reductase, Human	420	0.28	Binding ≤ 1μM
TYSY_ECOLI	P0A884	Thymidylate Synthase, Ecoli	540	0.27	Binding ≤ 1μM
TYSY_HUMAN	P04818	Thymidylate Synthase, Human	90	0.31	Binding ≤ 1μM
DYR_HUMAN	P00374	Dihydrofolate Reductase, Human	420	0.28	Binding ≤ 10μM
TYSY_ECOLI	P0A884	Thymidylate Synthase, Ecoli	540	0.27	Binding ≤ 10μM
TYSY_HUMAN	P04818	Thymidylate Synthase, Human	90	0.31	Binding ≤ 10μM
Z80064	Z80064	CCRF-CEM (T-cell Leukemia)	2700	0.24	Functional ≤ 10μM
Z80408	Z80408	R1-CCRF-CEM (Lymphoblastic Leukemia)	7050	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)	-0.75	8.85	-124.17	5	11	-2	197	457.468	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.75	6.87	-67.32	6	11	-1	194	458.476	9	↓ MOL2 SDF SMILES Flexibase

13680748

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY-1-E	Thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	230	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY_HUMAN	P04818	Thymidylate Synthase, Human	230	0.42	Binding ≤ 1μM
TYSY_HUMAN	P04818	Thymidylate Synthase, Human	230	0.42	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)	3.78	8.08	-12.95	4	5	0	88	355.25	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.23	5.77	-53.52	3	5	-1	91	354.242	3	↓ MOL2 SDF SMILES Flexibase

13680750

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY-1-E	Thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	240	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY_HUMAN	P04818	Thymidylate Synthase, Human	240	0.40	Binding ≤ 1μM
TYSY_HUMAN	P04818	Thymidylate Synthase, Human	240	0.40	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)	2.45	7.43	-16.82	4	8	0	133	331.357	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	5.11	-52.21	3	8	-1	136	330.349	4	↓ MOL2 SDF SMILES Flexibase

13680752

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY-1-E	Thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	2700	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY_HUMAN	P04818	Thymidylate Synthase, Human	2700	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)	2.66	7.18	-13.75	4	5	0	88	304.35	3	↓ MOL2 SDF SMILES Flexibase

13680754

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)	3.17	7.63	-13.44	4	5	0	88	320.805	3	↓ MOL2 SDF SMILES Flexibase

13680756

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY-1-E	Thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	1000	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY_HUMAN	P04818	Thymidylate Synthase, Human	1000	0.40	Binding ≤ 1μM
TYSY_HUMAN	P04818	Thymidylate Synthase, Human	1000	0.40	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)	3.30	7.74	-13.35	4	5	0	88	365.256	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.76	5.43	-53.7	3	5	-1	91	364.248	3	↓ MOL2 SDF SMILES Flexibase

13680758

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)	2.55	6.4	-15.58	4	6	0	97	316.386	4	↓ MOL2 SDF SMILES Flexibase

13680760

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY-1-E	Thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	2600	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY_HUMAN	P04818	Thymidylate Synthase, Human	2600	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)	3.15	7.62	-13.96	4	5	0	88	320.805	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	5.31	-56.4	3	5	-1	91	319.797	3	↓ MOL2 SDF SMILES Flexibase

13680761

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY-1-E	Thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	1100	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY_HUMAN	P04818	Thymidylate Synthase, Human	1100	0.40	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	7.73	-13.87	4	5	0	88	365.256	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	5.41	-56.12	3	5	-1	91	364.248	3	↓ MOL2 SDF SMILES Flexibase

13680764

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)	2.52	6.41	-16.3	4	6	0	97	316.386	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	4.11	-58.11	3	6	-1	100	315.378	4	↓ MOL2 SDF SMILES Flexibase

13680766

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)	4.21	9.13	-12.69	4	5	0	88	422.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.67	6.78	-51.55	3	5	-1	91	421.346	5	↓ MOL2 SDF SMILES Flexibase

13680769

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)	3.29	7.99	-13.68	4	5	0	88	314.414	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	5.58	-57.04	3	5	-1	91	313.406	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 224833
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 = 224833 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=224833&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": "224833"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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