ZINC 12

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61378528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1,3-dimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-6-yl)-3-(m-tolylmethyl)urea 1-(1,3-dimethyl-2,4-dioxo-pyrido…

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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)	1.34	6.2	-15.07	2	8	0	98	353.382	3	↓ MOL2 SDF SMILES Flexibase

61378627

Analogs

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Popular Name: 1-[(3-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-6-yl)-1-methyl-urea 1-[(3-chlorophenyl)methyl]-3-(1,…

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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)	1.82	8.34	-15.18	1	8	0	89	387.827	3	↓ MOL2 SDF SMILES Flexibase

61378761

Analogs

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Popular Name: 1-[(1R)-1-(3-chlorophenyl)ethyl]-3-(1,3-dimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-6-yl)urea 1-[(1R)-1-(3-chlorophenyl)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)	2.13	6.92	-16.92	2	8	0	98	387.827	3	↓ MOL2 SDF SMILES Flexibase

61378824

Analogs

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Popular Name: 1-[(3-cyanophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-6-yl)-1-methyl-urea 1-[(3-cyanophenyl)methyl]-3-(1,3…

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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)	0.89	8.22	-17.45	1	9	0	113	378.392	3	↓ MOL2 SDF SMILES Flexibase

61378829

Analogs

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Popular Name: 1-[(4-cyanophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-6-yl)-1-methyl-urea 1-[(4-cyanophenyl)methyl]-3-(1,3…

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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)	0.92	8.23	-19.65	1	9	0	113	378.392	3	↓ MOL2 SDF SMILES Flexibase

61378907

Analogs

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Popular Name: 1-(1,3-dimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-6-yl)-3-[(1R)-1-(o-tolyl)ethyl]urea 1-(1,3-dimethyl-2,4-dioxo-pyrido…

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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)	1.88	6.89	-15.7	2	8	0	98	367.409	3	↓ MOL2 SDF SMILES Flexibase

61378955

Analogs

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Popular Name: 3-(1,3-dimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-6-yl)-1-ethyl-1-(o-tolylmethyl)urea 3-(1,3-dimethyl-2,4-dioxo-pyrido…

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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)	1.94	9.96	-16.33	1	8	0	89	381.436	4	↓ MOL2 SDF SMILES Flexibase

61379006

Analogs

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Popular Name: 1-[(1R)-1-(4-chlorophenyl)ethyl]-3-(1,3-dimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-6-yl)urea 1-[(1R)-1-(4-chlorophenyl)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)	2.15	6.92	-15.99	2	8	0	98	387.827	3	↓ MOL2 SDF SMILES Flexibase

61379895

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-allyl-1-benzyl-3-(1,3-dimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-6-yl)urea 1-allyl-1-benzyl-3-(1,3-dimethyl…

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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)	1.81	9.38	-15.69	1	8	0	89	379.42	5	↓ MOL2 SDF SMILES Flexibase

61380232

Analogs

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Popular Name: 1-(1,3-dimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-6-yl)-3-[(1S)-1-phenylethyl]urea 1-(1,3-dimethyl-2,4-dioxo-pyrido…

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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)	1.48	6.4	-15.87	2	8	0	98	353.382	3	↓ MOL2 SDF SMILES Flexibase

61380234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-6-yl)urea 1-[(4-chlorophenyl)methyl]-3-(1,…

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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)	1.60	5.97	-15.31	2	8	0	98	373.8	3	↓ MOL2 SDF SMILES Flexibase

61380240

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-benzyl-3-(1,3-dimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-6-yl)-1-methyl-urea 1-benzyl-3-(1,3-dimethyl-2,4-dio…

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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)	1.16	7.83	-16.65	1	8	0	89	353.382	3	↓ MOL2 SDF SMILES Flexibase

61380242

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-benzyl-3-(1,3-dimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-6-yl)urea 1-benzyl-3-(1,3-dimethyl-2,4-dio…

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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)	0.92	5.45	-14.95	2	8	0	98	339.355	3	↓ MOL2 SDF SMILES Flexibase

61380307

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-6-yl)urea 1-[(2-chlorophenyl)methyl]-3-(1,…

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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)	1.55	5.86	-15.72	2	8	0	98	373.8	3	↓ MOL2 SDF SMILES Flexibase

61380425

Analogs

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Popular Name: 1-(1,3-dimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-6-yl)-3-[(4-fluorophenyl)methyl]urea 1-(1,3-dimethyl-2,4-dioxo-pyrido…

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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)	1.08	5.52	-15.84	2	8	0	98	357.345	3	↓ MOL2 SDF SMILES Flexibase

61380446

Analogs

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Popular Name: 1-(1,3-dimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-6-yl)-3-(p-tolylmethyl)urea 1-(1,3-dimethyl-2,4-dioxo-pyrido…

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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)	1.37	6.21	-15.07	2	8	0	98	353.382	3	↓ MOL2 SDF SMILES Flexibase

61380510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1,3-dimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-6-yl)-3-[(2-fluorophenyl)methyl]urea 1-(1,3-dimethyl-2,4-dioxo-pyrido…

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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)	1.03	5.47	-16.51	2	8	0	98	357.345	3	↓ MOL2 SDF SMILES Flexibase

61380564

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1,3-dimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-6-yl)-3-[(3-fluorophenyl)methyl]urea 1-(1,3-dimethyl-2,4-dioxo-pyrido…

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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)	1.06	5.52	-16.15	2	8	0	98	357.345	3	↓ MOL2 SDF SMILES Flexibase

61380604

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-6-yl)-1-methyl-urea 1-[(2-chlorophenyl)methyl]-3-(1,…

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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)	1.79	8.83	-17.57	1	8	0	89	387.827	3	↓ MOL2 SDF SMILES Flexibase

61380947

Analogs

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Popular Name: 1-benzyl-3-(1,3-dimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-6-yl)-1-propyl-urea 1-benzyl-3-(1,3-dimethyl-2,4-dio…

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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)	2.04	9.68	-15.99	1	8	0	89	381.436	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 162564
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 = 162564 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=162564&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": "162564"        

    });
</script>

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