ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36107906

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
Q862F3-1-E	Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	1700	0.29	Binding ≤ 10μM
Q862L2-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	1700	0.29	Binding ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.29	Binding ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	1200	0.30	Functional ≤ 10μM
TBB3-1-E	Tubulin Beta-3 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	1200	0.30	Functional ≤ 10μM
TBB4A-1-E	Tubulin Beta-4 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	1200	0.30	Functional ≤ 10μM
TBB4B-1-E	Tubulin Beta-2 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	1200	0.30	Functional ≤ 10μM
TBB5-1-E	Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	1200	0.30	Functional ≤ 10μM
TBB8-1-E	Tubulin Beta-8 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	1200	0.30	Functional ≤ 10μM
Z80186-6-O	K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other	Other	10	0.40	Functional ≤ 10μM
Z80193-1-O	L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other	Other	21	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q862F3_BOVIN	Q862F3	Tubulin Alpha Chain, Bovin	1700	0.29	Binding ≤ 10μM
Q862L2_BOVIN	Q862L2	Tubulin Alpha-1 Chain, Bovin	1700	0.29	Binding ≤ 10μM
TBB2B_BOVIN	Q6B856	Tubulin Beta Chain, Bovin	1700	0.29	Binding ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	10.1	0.40	Functional ≤ 10μM
Z80193	Z80193	L1210 (Lymphocytic Leukemia Cells)	20.8	0.38	Functional ≤ 10μM
TBB1_HUMAN	Q9H4B7	Tubulin Beta-1 Chain, Human	1200	0.30	Functional ≤ 10μM
TBB4B_HUMAN	P68371	Tubulin Beta-2 Chain, Human	1200	0.30	Functional ≤ 10μM
TBB3_HUMAN	Q13509	Tubulin Beta-3 Chain, Human	1200	0.30	Functional ≤ 10μM
TBB4A_HUMAN	P04350	Tubulin Beta-4 Chain, Human	1200	0.30	Functional ≤ 10μM
TBB5_HUMAN	P07437	Tubulin Beta-5 Chain, Human	1200	0.30	Functional ≤ 10μM
TBB8_HUMAN	Q3ZCM7	Tubulin Beta-8 Chain, Human	1200	0.30	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)	4.17	7.03	-12.1	2	6	0	80	399.468	7	↓ MOL2 SDF SMILES Flexibase

36107907

Analogs

35793144

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
Q862F3-1-E	Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	1900	0.31	Binding ≤ 10μM
Q862L2-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	1900	0.31	Binding ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	1900	0.31	Binding ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	1300	0.32	Functional ≤ 10μM
TBB3-1-E	Tubulin Beta-3 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	1300	0.32	Functional ≤ 10μM
TBB4A-1-E	Tubulin Beta-4 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	1300	0.32	Functional ≤ 10μM
TBB4B-1-E	Tubulin Beta-2 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	1300	0.32	Functional ≤ 10μM
TBB5-1-E	Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.32	Functional ≤ 10μM
TBB8-1-E	Tubulin Beta-8 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	1300	0.32	Functional ≤ 10μM
Z80186-6-O	K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other	Other	4	0.45	Functional ≤ 10μM
Z80193-1-O	L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other	Other	3	0.46	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	12	0.43	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q862F3_BOVIN	Q862F3	Tubulin Alpha Chain, Bovin	1900	0.31	Binding ≤ 10μM
Q862L2_BOVIN	Q862L2	Tubulin Alpha-1 Chain, Bovin	1900	0.31	Binding ≤ 10μM
TBB2B_BOVIN	Q6B856	Tubulin Beta Chain, Bovin	1900	0.31	Binding ≤ 10μM
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	12	0.43	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	3.75	0.45	Functional ≤ 10μM
Z80193	Z80193	L1210 (Lymphocytic Leukemia Cells)	12	0.43	Functional ≤ 10μM
TBB1_HUMAN	Q9H4B7	Tubulin Beta-1 Chain, Human	1300	0.32	Functional ≤ 10μM
TBB4B_HUMAN	P68371	Tubulin Beta-2 Chain, Human	1300	0.32	Functional ≤ 10μM
TBB3_HUMAN	Q13509	Tubulin Beta-3 Chain, Human	1300	0.32	Functional ≤ 10μM
TBB4A_HUMAN	P04350	Tubulin Beta-4 Chain, Human	1300	0.32	Functional ≤ 10μM
TBB5_HUMAN	P07437	Tubulin Beta-5 Chain, Human	1300	0.32	Functional ≤ 10μM
TBB8_HUMAN	Q3ZCM7	Tubulin Beta-8 Chain, Human	1300	0.32	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)	4.14	7.73	-10.87	2	5	0	71	369.442	6	↓ MOL2 SDF SMILES Flexibase

36107908

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
Q862F3-1-E	Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	980	0.31	Binding ≤ 10μM
Q862L2-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	980	0.31	Binding ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	980	0.31	Binding ≤ 10μM
Z80186-6-O	K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other	Other	15	0.41	Functional ≤ 10μM
Z80193-1-O	L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other	Other	7	0.42	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q862F3_BOVIN	Q862F3	Tubulin Alpha Chain, Bovin	980	0.31	Binding ≤ 1μM
Q862L2_BOVIN	Q862L2	Tubulin Alpha-1 Chain, Bovin	980	0.31	Binding ≤ 1μM
TBB2B_BOVIN	Q6B856	Tubulin Beta Chain, Bovin	980	0.31	Binding ≤ 1μM
Q862F3_BOVIN	Q862F3	Tubulin Alpha Chain, Bovin	980	0.31	Binding ≤ 10μM
Q862L2_BOVIN	Q862L2	Tubulin Alpha-1 Chain, Bovin	980	0.31	Binding ≤ 10μM
TBB2B_BOVIN	Q6B856	Tubulin Beta Chain, Bovin	980	0.31	Binding ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	14.7	0.41	Functional ≤ 10μM
Z80193	Z80193	L1210 (Lymphocytic Leukemia Cells)	6.96	0.42	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)	4.82	8.25	-10.72	2	5	0	71	403.887	6	↓ MOL2 SDF SMILES Flexibase

36107909

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
Q862F3-1-E	Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	1700	0.29	Binding ≤ 10μM
Q862L2-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	1700	0.29	Binding ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.29	Binding ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	1100	0.30	Functional ≤ 10μM
TBB3-1-E	Tubulin Beta-3 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	1100	0.30	Functional ≤ 10μM
TBB4A-1-E	Tubulin Beta-4 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	1100	0.30	Functional ≤ 10μM
TBB4B-1-E	Tubulin Beta-2 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	1100	0.30	Functional ≤ 10μM
TBB5-1-E	Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	1100	0.30	Functional ≤ 10μM
TBB8-1-E	Tubulin Beta-8 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	1100	0.30	Functional ≤ 10μM
Z80186-6-O	K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other	Other	4	0.42	Functional ≤ 10μM
Z80193-1-O	L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other	Other	7	0.41	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q862F3_BOVIN	Q862F3	Tubulin Alpha Chain, Bovin	1700	0.29	Binding ≤ 10μM
Q862L2_BOVIN	Q862L2	Tubulin Alpha-1 Chain, Bovin	1700	0.29	Binding ≤ 10μM
TBB2B_BOVIN	Q6B856	Tubulin Beta Chain, Bovin	1700	0.29	Binding ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	4.47	0.42	Functional ≤ 10μM
Z80193	Z80193	L1210 (Lymphocytic Leukemia Cells)	6.52	0.41	Functional ≤ 10μM
TBB1_HUMAN	Q9H4B7	Tubulin Beta-1 Chain, Human	1100	0.30	Functional ≤ 10μM
TBB4B_HUMAN	P68371	Tubulin Beta-2 Chain, Human	1100	0.30	Functional ≤ 10μM
TBB3_HUMAN	Q13509	Tubulin Beta-3 Chain, Human	1100	0.30	Functional ≤ 10μM
TBB4A_HUMAN	P04350	Tubulin Beta-4 Chain, Human	1100	0.30	Functional ≤ 10μM
TBB5_HUMAN	P07437	Tubulin Beta-5 Chain, Human	1100	0.30	Functional ≤ 10μM
TBB8_HUMAN	Q3ZCM7	Tubulin Beta-8 Chain, Human	1100	0.30	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)	4.20	7.03	-12.02	2	6	0	80	399.468	7	↓ MOL2 SDF SMILES Flexibase

36107910

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
Q862F3-1-E	Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	2200	0.29	Binding ≤ 10μM
Q862L2-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	2200	0.29	Binding ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	2200	0.29	Binding ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	6	0.43	Functional ≤ 10μM
Z80193-1-O	L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other	Other	18	0.40	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	850	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q862F3_BOVIN	Q862F3	Tubulin Alpha Chain, Bovin	2200	0.29	Binding ≤ 10μM
Q862L2_BOVIN	Q862L2	Tubulin Alpha-1 Chain, Bovin	2200	0.29	Binding ≤ 10μM
TBB2B_BOVIN	Q6B856	Tubulin Beta Chain, Bovin	2200	0.29	Binding ≤ 10μM
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	850	0.31	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	6.42	0.42	Functional ≤ 10μM
Z80193	Z80193	L1210 (Lymphocytic Leukemia Cells)	1300	0.31	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)	4.51	8.33	-10.68	2	5	0	71	383.469	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 52203
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 = 52203 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=52203&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": "52203"        

    });
</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

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Embed Link to Results