ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

64538984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10bR)-1-benzyl-4-methyl-3,6-bis(5-methylisoxazol-3-yl)-2-thioxo-10bH-pyrimido[5,4-c]quinolin-5-one (10bR)-1-benzyl-4-methyl-3,6-bis…

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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)	4.85	14.74	-19.44	0	8	0	79	497.58	4	↓ MOL2 SDF SMILES Flexibase

64538985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10bS)-1-benzyl-4-methyl-3,6-bis(5-methylisoxazol-3-yl)-2-thioxo-10bH-pyrimido[5,4-c]quinolin-5-one (10bS)-1-benzyl-4-methyl-3,6-bis…

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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)	4.85	14.5	-20.08	0	8	0	79	497.58	4	↓ MOL2 SDF SMILES Flexibase

64538986

Analogs

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Popular Name: (10bR)-1-(4-chlorophenyl)-4-methyl-3,6-bis(5-methylisoxazol-3-yl)-2-thioxo-10bH-pyrimido[5,4-c]quino (10bR)-1-(4-chlorophenyl)-4-meth…

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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)	5.83	15.52	-15.29	0	8	0	79	517.998	3	↓ MOL2 SDF SMILES Flexibase

64538987

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10bS)-1-(4-chlorophenyl)-4-methyl-3,6-bis(5-methylisoxazol-3-yl)-2-thioxo-10bH-pyrimido[5,4-c]quino (10bS)-1-(4-chlorophenyl)-4-meth…

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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)	5.83	14.56	-18.69	0	8	0	79	517.998	3	↓ MOL2 SDF SMILES Flexibase

64539709

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10bR)-4-methyl-3,6-bis(5-methylisoxazol-3-yl)-1-phenyl-2-thioxo-10bH-pyrimido[5,4-c]quinolin-5-one (10bR)-4-methyl-3,6-bis(5-methyl…

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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)	5.15	15.03	-17.04	0	8	0	79	483.553	3	↓ MOL2 SDF SMILES Flexibase

64539710

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10bS)-4-methyl-3,6-bis(5-methylisoxazol-3-yl)-1-phenyl-2-thioxo-10bH-pyrimido[5,4-c]quinolin-5-one (10bS)-4-methyl-3,6-bis(5-methyl…

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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)	5.15	14.06	-20.47	0	8	0	79	483.553	3	↓ MOL2 SDF SMILES Flexibase

64539711

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10bR)-4-methyl-3,6-bis(5-methylisoxazol-3-yl)-1-(p-tolyl)-2-thioxo-10bH-pyrimido[5,4-c]quinolin-5-o (10bR)-4-methyl-3,6-bis(5-methyl…

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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)	5.60	14.69	-19.97	0	8	0	79	497.58	3	↓ MOL2 SDF SMILES Flexibase

64539712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10bS)-4-methyl-3,6-bis(5-methylisoxazol-3-yl)-1-(p-tolyl)-2-thioxo-10bH-pyrimido[5,4-c]quinolin-5-o (10bS)-4-methyl-3,6-bis(5-methyl…

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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)	5.60	14.74	-20.05	0	8	0	79	497.58	3	↓ MOL2 SDF SMILES Flexibase

64548405

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10bR)-1-(3-methoxyphenyl)-4-methyl-3,6-bis(5-methylisoxazol-3-yl)-2-thioxo-10bH-pyrimido[5,4-c]quin (10bR)-1-(3-methoxyphenyl)-4-met…

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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	14.32	-17.59	0	9	0	88	513.579	4	↓ MOL2 SDF SMILES Flexibase

64548406

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10bS)-1-(3-methoxyphenyl)-4-methyl-3,6-bis(5-methylisoxazol-3-yl)-2-thioxo-10bH-pyrimido[5,4-c]quin (10bS)-1-(3-methoxyphenyl)-4-met…

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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	13.36	-22.67	0	9	0	88	513.579	4	↓ MOL2 SDF SMILES Flexibase

64548407

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10bR)-1-(2-chlorophenyl)-4-methyl-3,6-bis(5-methylisoxazol-3-yl)-2-thioxo-10bH-pyrimido[5,4-c]quino (10bR)-1-(2-chlorophenyl)-4-meth…

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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	15.79	-17.32	0	8	0	79	517.998	3	↓ MOL2 SDF SMILES Flexibase

64548408

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10bS)-1-(2-chlorophenyl)-4-methyl-3,6-bis(5-methylisoxazol-3-yl)-2-thioxo-10bH-pyrimido[5,4-c]quino (10bS)-1-(2-chlorophenyl)-4-meth…

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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	14.75	-22.53	0	8	0	79	517.998	3	↓ MOL2 SDF SMILES Flexibase

64548565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10bR)-1-(4-methoxyphenyl)-4-methyl-3,6-bis(5-methylisoxazol-3-yl)-2-thioxo-10bH-pyrimido[5,4-c]quin (10bR)-1-(4-methoxyphenyl)-4-met…

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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)	5.21	14.31	-16.92	0	9	0	88	513.579	4	↓ MOL2 SDF SMILES Flexibase

64548566

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10bS)-1-(4-methoxyphenyl)-4-methyl-3,6-bis(5-methylisoxazol-3-yl)-2-thioxo-10bH-pyrimido[5,4-c]quin (10bS)-1-(4-methoxyphenyl)-4-met…

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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)	5.21	13.36	-19.99	0	9	0	88	513.579	4	↓ MOL2 SDF SMILES Flexibase

64548567

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10bR)-1-(4-bromophenyl)-4-methyl-3,6-bis(5-methylisoxazol-3-yl)-2-thioxo-10bH-pyrimido[5,4-c]quinol (10bR)-1-(4-bromophenyl)-4-methy…

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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)	5.96	15.63	-15.22	0	8	0	79	562.449	3	↓ MOL2 SDF SMILES Flexibase

64548568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10bS)-1-(4-bromophenyl)-4-methyl-3,6-bis(5-methylisoxazol-3-yl)-2-thioxo-10bH-pyrimido[5,4-c]quinol (10bS)-1-(4-bromophenyl)-4-methy…

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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)	5.96	14.67	-18.6	0	8	0	79	562.449	3	↓ MOL2 SDF SMILES Flexibase

66066106

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10bR)-3-ethyl-4-methyl-7-nitro-6,10b-dihydro-1H-pyrimido[5,4-c]quinoline-2,5-dione (10bR)-3-ethyl-4-methyl-7-nitro-…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES-1-E	Acetylcholinesterase (cluster #1 Of 12), Eukaryotic	Eukaryotes	6000	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES_ELEEL	O42275	Acetylcholinesterase, Eleel	6000	0.33	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)	2.21	4.95	-13.15	2	8	0	107	302.29	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	3.5	-47.46	1	8	-1	114	301.282	2	↓ MOL2 SDF SMILES Flexibase

66066107

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10bS)-3-ethyl-4-methyl-7-nitro-6,10b-dihydro-1H-pyrimido[5,4-c]quinoline-2,5-dione (10bS)-3-ethyl-4-methyl-7-nitro-…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES-1-E	Acetylcholinesterase (cluster #1 Of 12), Eukaryotic	Eukaryotes	6000	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES_ELEEL	O42275	Acetylcholinesterase, Eleel	6000	0.33	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)	2.21	4.96	-13.19	2	8	0	107	302.29	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	3.52	-47.51	1	8	-1	114	301.282	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 100563
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 = 100563 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=100563&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": "100563"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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