ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

33815076

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA-3-E	Serine/threonine-protein Kinase Aurora-A (cluster #3 Of 3), Eukaryotic	Eukaryotes	34	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	34	0.45	Binding ≤ 1μM
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	34	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)	3.91	5.95	-16.87	4	6	0	90	308.341	4	↓ MOL2 SDF SMILES Flexibase

40767273

Analogs

1554278

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	98	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	1523	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)	4.71	13.13	-13.79	2	6	0	97	338.374	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.71	13.46	-49.7	3	6	1	99	339.382	5	↓ MOL2 SDF SMILES Flexibase

67640793

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)	4.77	9.82	-11.06	4	6	0	85	335.411	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.77	9.9	-25.58	5	6	1	86	336.419	5	↓ MOL2 SDF SMILES Flexibase

39264724

Analogs

39301122
39301137
49723290

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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)	3.66	7.85	-15.07	5	8	0	122	390.447	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.66	8.24	-40.45	6	8	1	123	391.455	7	↓ MOL2 SDF SMILES Flexibase

39264725

Analogs

39301122
39301137
39301265
39301544
28950543

Draw Identity 99% 90% 80% 70%

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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)	5.74	13.06	-13.03	3	6	0	79	389.503	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.74	13.45	-37.8	4	6	1	80	390.511	7	↓ MOL2 SDF SMILES Flexibase

39264735

Analogs

39301122
28950543

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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)	4.56	12.05	-15.25	3	6	0	79	393.516	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.56	12.44	-39.99	4	6	1	80	394.524	8	↓ MOL2 SDF SMILES Flexibase

39264737

Analogs

39301122
39301544
28950543

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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)	3.27	13.13	-17.76	2	7	0	94	386.459	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	13.46	-44.21	3	7	1	95	387.467	7	↓ MOL2 SDF SMILES Flexibase

39264738

Analogs

39301122
39301137
45227755
32779772
28950543

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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)	6.48	13.91	-14.74	3	6	0	79	403.53	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.48	13.54	-37.18	4	6	1	80	404.538	10	↓ MOL2 SDF SMILES Flexibase

39264739

Analogs

39301137

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Popular Name: ethyl ethyl

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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)	4.27	11.85	-13.52	3	8	0	105	405.458	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.27	11.48	-37.16	4	8	1	106	406.466	9	↓ MOL2 SDF SMILES Flexibase

39264743

Analogs

39301137

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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)	4.82	13.41	-47.18	4	7	1	83	419.553	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.82	13.08	-80.07	5	7	2	85	420.561	10	↓ MOL2 SDF SMILES Flexibase

39264748

Analogs

39301122
39301137
39301544
45227755
28950543

Draw Identity 99% 90% 80% 70%

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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)	5.47	12.36	-14.69	3	6	0	79	375.476	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.47	11.99	-37.11	4	6	1	80	376.484	8	↓ MOL2 SDF SMILES Flexibase

39264754

Analogs

39301122
39301137
45227755
28950543

Draw Identity 99% 90% 80% 70%

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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)	5.78	13.21	-13.99	3	6	0	79	389.503	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.78	12.84	-36.04	4	6	1	80	390.511	8	↓ MOL2 SDF SMILES Flexibase

39264756

Analogs

39301122
39301137
45190776
24487612
28950543

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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	7.78	-17.07	4	8	0	108	407.474	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.29	8.17	-41.66	5	8	1	110	408.482	10	↓ MOL2 SDF SMILES Flexibase

39264757

Analogs

28950541

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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)	4.64	12.52	-16.63	3	7	0	88	375.432	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.64	12.9	-41.98	4	7	1	89	376.44	8	↓ MOL2 SDF SMILES Flexibase

39264760

Analogs

39301122
39301137
39301228
39301229
39301230

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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)	3.40	7.52	-15.29	4	7	0	99	363.421	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	7.91	-39.8	5	7	1	100	364.429	7	↓ MOL2 SDF SMILES Flexibase

39265521

Analogs

39301122
45227755

Draw Identity 99% 90% 80% 70%

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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)	7.23	15.03	-14.41	3	6	0	79	431.584	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.23	14.69	-37.05	4	6	1	80	432.592	11	↓ MOL2 SDF SMILES Flexibase

39265522

Analogs

39301122
45227755

Draw Identity 99% 90% 80% 70%

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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)	7.23	15.14	-14.29	3	6	0	79	431.584	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.23	14.78	-36.89	4	6	1	80	432.592	11	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13629
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 = 13629 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13629&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": "13629"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results