ZINC 12

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ZINC Item

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9422379

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-ethyl-10-oxo-4-[4-(3-pyridylthiocarbamoyl)piperazin-1-yl]-3,5,7-triazabicyclo[4.4.0]deca-1,3,5,8-t 7-ethyl-10-oxo-4-[4-(3-pyridylth…

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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	-4.17	-66.38	1	10	-1	119	438.493	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.08	-4.06	-94.45	2	10	0	120	439.501	6	↓ MOL2 SDF SMILES Flexibase

2347525

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(4-carbomethoxyphenyl)thiocarbamoyl]piperazino]-8-ethyl-5-keto-pyrido[2,3-d]pyrimidine-6-carbo 2-[4-[(4-carbomethoxyphenyl)thio…

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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)	2.33	-2.18	-67.05	1	11	-1	132	495.541	8	↓ MOL2 SDF SMILES Flexibase

66323269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 5-hydroxy-8-methyl-2-(methylthio)-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate Ethyl 5-hydroxy-8-methyl-2-(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)	1.69	6.59	-44.04	0	7	-1	97	294.312	4	↓ MOL2 SDF SMILES Flexibase

66323270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 5-hydroxy-8-isopropyl-2-(methylthio)-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate Ethyl 5-hydroxy-8-isopropyl-2-(m…

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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)	2.43	8.11	-43.44	0	7	-1	97	322.366	5	↓ MOL2 SDF SMILES Flexibase

66323271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 5-hydroxy-2-(methylthio)-7-oxo-8-phenyl-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate Ethyl 5-hydroxy-2-(methylthio)-7…

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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)	2.96	9.82	-49.93	0	7	-1	97	356.383	5	↓ MOL2 SDF SMILES Flexibase

66323272

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 8-benzyl-5-hydroxy-2-(methylthio)-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate Ethyl 8-benzyl-5-hydroxy-2-(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)	3.29	10.53	-46.57	0	7	-1	97	370.41	6	↓ MOL2 SDF SMILES Flexibase

66323273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 5-hydroxy-2-(methylthio)-7-oxo-8-propyl-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate Ethyl 5-hydroxy-2-(methylthio)-7…

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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)	2.57	8.28	-44.99	0	7	-1	97	322.366	6	↓ MOL2 SDF SMILES Flexibase

66323274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 8-allyl-5-hydroxy-2-(methylthio)-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate Ethyl 8-allyl-5-hydroxy-2-(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)	2.34	8.08	-44.11	0	7	-1	97	320.35	6	↓ MOL2 SDF SMILES Flexibase

66323275

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 5-hydroxy-8-isopentyl-2-(methylthio)-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate Ethyl 5-hydroxy-8-isopentyl-2-(m…

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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)	3.34	9.58	-45.21	0	7	-1	97	350.42	7	↓ MOL2 SDF SMILES Flexibase

66323276

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 5-hydroxy-2-(methylthio)-7-oxo-8-(prop-2-yny l)-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylat Ethyl 5-hydroxy-2-(methylthio)-7…

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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)	1.85	8.04	-46	0	7	-1	97	318.334	5	↓ MOL2 SDF SMILES Flexibase

66323286

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 5-hydroxy-7-oxo-2-phenyl-7,8-dihydropyrido-[2,3-d]pyrimidine-6-carboxylate Ethyl 5-hydroxy-7-oxo-2-phenyl-7…

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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)	2.26	7.42	-44	1	7	-1	108	310.289	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	3.45	-122.4	0	7	-2	111	309.281	4	↓ MOL2 SDF SMILES Flexibase

66323287

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 5-hydroxy-8-methyl-7-oxo-2-phenyl-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate Ethyl 5-hydroxy-8-methyl-7-oxo-2…

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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)	2.33	9.41	-45.33	0	7	-1	97	324.316	4	↓ MOL2 SDF SMILES Flexibase

66323288

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 5-hydroxy-8-isopropyl-7-oxo-2-phenyl-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate Ethyl 5-hydroxy-8-isopropyl-7-ox…

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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)	3.07	10.94	-44.92	0	7	-1	97	352.37	5	↓ MOL2 SDF SMILES Flexibase

66323289

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 5-hydroxy-7-oxo-2,8-diphenyl-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate Ethyl 5-hydroxy-7-oxo-2,8-diphen…

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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)	3.61	12.66	-51.34	0	7	-1	97	386.387	5	↓ MOL2 SDF SMILES Flexibase

66323290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 5-hydroxy-7-oxo-2-phenyl-8-propyl-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate Ethyl 5-hydroxy-7-oxo-2-phenyl-8…

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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)	3.21	11.11	-46.43	0	7	-1	97	352.37	6	↓ MOL2 SDF SMILES Flexibase

66323291

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 8-allyl-5-hydroxy-7-oxo-2-phenyl-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate Ethyl 8-allyl-5-hydroxy-7-oxo-2-…

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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)	2.98	10.91	-45.34	0	7	-1	97	350.354	6	↓ MOL2 SDF SMILES Flexibase

66323292

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 8-benzyl-5-hydroxy-7-oxo-2-phenyl-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate Ethyl 8-benzyl-5-hydroxy-7-oxo-2…

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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)	3.93	13.37	-47.62	0	7	-1	97	400.414	6	↓ MOL2 SDF SMILES Flexibase

66323293

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MFCD17011964 MFCD17011964

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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)	3.98	12.41	-46.75	0	7	-1	97	380.424	7	↓ MOL2 SDF SMILES Flexibase

66323294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 5-hydroxy-7-oxo-2-phenyl-8-(prop-2-ynyl)-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate Ethyl 5-hydroxy-7-oxo-2-phenyl-8…

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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)	2.49	10.87	-47.21	0	7	-1	97	348.338	5	↓ MOL2 SDF SMILES Flexibase

66323295

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 5-hydroxy-8-(2-methoxyethyl)-7-oxo-2-phenyl-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate Ethyl 5-hydroxy-8-(2-methoxyethy…

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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)	2.32	9.43	-49.87	0	8	-1	106	368.369	7	↓ MOL2 SDF SMILES Flexibase

69476325

Analogs

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Popular Name: 2-(2-(2-Fluorophenyl)-5-hydroxy-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamido)acetic acid 2-(2-(2-Fluorophenyl)-5-hydroxy-…

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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)	-0.24	7.15	-111.71	1	9	-2	140	370.296	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7375
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 = 7375 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7375&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": "7375"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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