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

13282581

Zinc Item 13282581

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-nitro-4-phenylquinoline 8-nitro-4-phenylquinoline

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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)	3.88	9.35	-12.42	0	4	0	59	250.257	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	9.29	-31.27	1	4	1	60	251.265	2	↓ MOL2 SDF SMILES Flexibase

23042549

Zinc Item 23042549

Analogs

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Popular Name: 1-[6-chloro-2-(2-hydroxyethyl-methyl-amino)-4-phenyl-3-quinolyl]ethanone 1-[6-chloro-2-(2-hydroxyethyl-me…

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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)	4.26	7.23	-11.7	1	4	0	53	354.837	5	↓ MOL2 SDF SMILES Flexibase

23042565

Zinc Item 23042565

Analogs

34577619
3182312

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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)	5.55	10.94	-9.43	0	3	0	39	325.795	4	↓ MOL2 SDF SMILES Flexibase

352363

Zinc Item 352363

Analogs

33944

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Popular Name: 1-[2-methyl-4-phenyl-6-(trifluoromethoxy)-3-quinolyl]ethanone 1-[2-methyl-4-phenyl-6-(trifluor…

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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)	5.18	2.96	-6.89	0	3	0	39	345.32	4	↓ MOL2 SDF SMILES Flexibase

55483747

Zinc Item 55483747

Analogs

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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)	3.83	7.26	-14.84	2	6	0	80	363.417	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.83	7.66	-34.37	3	6	1	82	364.425	6	↓ MOL2 SDF SMILES Flexibase

65532278

Zinc Item 65532278

Analogs

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Popular Name: 1-(2-chloro-4-phenyl-3-quinolyl)ethanone 1-(2-chloro-4-phenyl-3-quinolyl)…

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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	8.97	-7.39	0	2	0	30	281.742	2	↓ MOL2 SDF SMILES Flexibase

66065930

Zinc Item 66065930

Analogs

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Popular Name: 4-[3-(aminomethyl)-2-isobutyl-4-(p-tolyl)-6-quinolyl]butanoic 4-[3-(aminomethyl)-2-isobutyl-4-…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4-1-E	Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic	Eukaryotes	9	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	8.7	0.39	Binding ≤ 1μM
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	8.7	0.39	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)	5.48	12.44	-80.69	3	4	0	81	390.527	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.48	12.05	-48.84	2	4	-1	79	389.519	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.48	12.73	-118.5	4	4	1	82	391.535	8	↓ MOL2 SDF SMILES Flexibase

66065931

Zinc Item 66065931

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[3-(aminomethyl)-2-isobutyl-4-(p-tolyl)-6-quinolyl]pentanoic 5-[3-(aminomethyl)-2-isobutyl-4-…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4-1-E	Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic	Eukaryotes	10	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	9.6	0.37	Binding ≤ 1μM
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	9.6	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)	5.98	13.16	-80.33	3	4	0	81	404.554	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.98	12.83	-47.28	2	4	-1	79	403.546	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.98	13.61	-129.56	4	4	1	82	405.562	9	↓ MOL2 SDF SMILES Flexibase

66065932

Zinc Item 66065932

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[3-(aminomethyl)-2-isobutyl-4-(p-tolyl)-6-quinolyl]hexanoic 6-[3-(aminomethyl)-2-isobutyl-4-…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4-1-E	Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	6.6	0.37	Binding ≤ 1μM
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	6.6	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)	6.49	13.94	-79.97	3	4	0	81	418.581	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.49	13.54	-49.73	2	4	-1	79	417.573	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.49	12.41	-107.69	5	4	2	79	420.597	10	↓ MOL2 SDF SMILES Flexibase

66066653

Zinc Item 66066653

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-dichloro-3-(2-chloroethyl)-4-(2-chlorophenyl)quinoline 2,6-dichloro-3-(2-chloroethyl)-4…

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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)	6.99	11.45	-4.68	0	1	0	13	371.094	3	↓ MOL2 SDF SMILES Flexibase

67172055

Zinc Item 67172055

Analogs

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Popular Name: 4-phenylquinoline-2-carbonitrile 4-phenylquinoline-2-carbonitrile

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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)	4.18	8.58	-6.97	0	2	0	37	230.27	1	↓ MOL2 SDF SMILES Flexibase

37309792

Zinc Item 37309792

Analogs

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Popular Name: 2-chloro-6-fluoro-4-phenyl-quinoline 2-chloro-6-fluoro-4-phenyl-quino…

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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)	4.16	8.78	-4.5	0	1	0	13	257.695	1	↓ MOL2 SDF SMILES Flexibase

37309805

Zinc Item 37309805

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-8-fluoro-4-phenyl-quinoline 2-chloro-8-fluoro-4-phenyl-quino…

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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)	5.10	8.81	-8.12	0	1	0	13	257.695	1	↓ MOL2 SDF SMILES Flexibase

37309807

Zinc Item 37309807

Analogs

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Popular Name: 2,8-dichloro-4-phenyl-quinoline 2,8-dichloro-4-phenyl-quinoline

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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)	5.62	9.33	-6.8	0	1	0	13	274.15	1	↓ MOL2 SDF SMILES Flexibase

37309809

Zinc Item 37309809

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-bromo-2-chloro-4-phenyl-quinoline 8-bromo-2-chloro-4-phenyl-quinoline

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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)	5.75	9.45	-6.68	0	1	0	13	318.601	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 74387
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 = 74387 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=74387&filter.purchasability=annotated

Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "74387"        

    });
</script>