ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

10507109

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromophenyl)-9-isopropyl-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carbox N-(2-bromophenyl)-9-isopropyl-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)	4.79	-0.9	-8.82	1	5	0	59	441.354	4	↓ MOL2 SDF SMILES Flexibase

10507307

Analogs

10662006

Draw Identity 99% 90% 80% 70%

Popular Name: 9-isopropyl-N-(o-tolyl)-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxamide 9-isopropyl-N-(o-tolyl)-3-(2-thi…

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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)	4.43	0.18	-10.7	1	5	0	59	376.485	4	↓ MOL2 SDF SMILES Flexibase

10507366

Analogs

30928999
31814499

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Popular Name: 9-isopropyl-N-(3-methoxyphenyl)-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carb 9-isopropyl-N-(3-methoxyphenyl)-…

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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)	4.06	-0.35	-13.78	1	6	0	69	392.484	5	↓ MOL2 SDF SMILES Flexibase

10507435

Analogs

30776548
31735434
31735437

Draw Identity 99% 90% 80% 70%

Popular Name: 9-isopropyl-N-(2-methoxyphenyl)-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carb 9-isopropyl-N-(2-methoxyphenyl)-…

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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)	4.04	-0.23	-10.58	1	6	0	69	392.484	5	↓ MOL2 SDF SMILES Flexibase

10507822

Analogs

31733103

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-9-isopropyl-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carbo N-(2-chlorophenyl)-9-isopropyl-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)	4.66	-0.34	-8.94	1	5	0	59	396.903	4	↓ MOL2 SDF SMILES Flexibase

10508153

Analogs

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Popular Name: N-(2-ethyl-6-methyl-phenyl)-9-isopropyl-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraen N-(2-ethyl-6-methyl-phenyl)-9-is…

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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)	4.36	0.7	-9.91	1	5	0	59	404.539	5	↓ MOL2 SDF SMILES Flexibase

10508351

Analogs

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Popular Name: N-(2-iodophenyl)-9-isopropyl-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxa N-(2-iodophenyl)-9-isopropyl-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)	5.06	-0.93	-8.43	1	5	0	59	488.354	4	↓ MOL2 SDF SMILES Flexibase

10508528

Analogs

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Popular Name: N-(5-chloro-2-methoxy-phenyl)-9-isopropyl-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetra N-(5-chloro-2-methoxy-phenyl)-9-…

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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)	4.69	-0.38	-11.19	1	6	0	69	426.929	5	↓ MOL2 SDF SMILES Flexibase

10509211

Analogs

25511565

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-fluorophenyl)-9-isopropyl-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carbo N-(2-fluorophenyl)-9-isopropyl-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)	4.14	0.42	-9.51	1	5	0	59	380.448	4	↓ MOL2 SDF SMILES Flexibase

10510760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-isopropyl-3-(2-thienyl)-N-(2,3,4-trifluorophenyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene- 9-isopropyl-3-(2-thienyl)-N-(2,3…

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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)	4.37	1.87	-9.07	1	5	0	59	416.428	4	↓ MOL2 SDF SMILES Flexibase

10511079

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chloro-4-fluoro-phenyl)-9-isopropyl-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetrae N-(2-chloro-4-fluoro-phenyl)-9-i…

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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)	4.80	0.4	-8.09	1	5	0	59	414.893	4	↓ MOL2 SDF SMILES Flexibase

10511424

Analogs

30928999

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,5-dimethoxyphenyl)-9-isopropyl-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5- N-(3,5-dimethoxyphenyl)-9-isopro…

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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)	4.07	-0.33	-13.21	1	7	0	78	422.51	6	↓ MOL2 SDF SMILES Flexibase

10511615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-fluoro-2-methyl-phenyl)-9-isopropyl-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetrae N-(5-fluoro-2-methyl-phenyl)-9-i…

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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)	4.57	0.95	-12.8	1	5	0	59	394.475	4	↓ MOL2 SDF SMILES Flexibase

10511989

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-isopropyl-N-(2-methoxy-5-methyl-phenyl)-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetra 9-isopropyl-N-(2-methoxy-5-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)	4.46	0.1	-10.72	1	6	0	69	406.511	5	↓ MOL2 SDF SMILES Flexibase

10512270

Analogs

30776548
36616638

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dimethoxyphenyl)-9-isopropyl-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5- N-(2,5-dimethoxyphenyl)-9-isopro…

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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)	4.07	-0.22	-12.96	1	7	0	78	422.51	6	↓ MOL2 SDF SMILES Flexibase

10515179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-(dimethylsulfamoyl)-2-methyl-phenyl]-9-isopropyl-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1 N-[5-(dimethylsulfamoyl)-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)	3.72	-3.83	-18.12	1	8	0	97	483.619	6	↓ MOL2 SDF SMILES Flexibase

10515543

Analogs

25511565

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-fluoro-4-methyl-phenyl)-9-isopropyl-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetrae N-(2-fluoro-4-methyl-phenyl)-9-i…

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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)	4.57	0.74	-9.25	1	5	0	59	394.475	4	↓ MOL2 SDF SMILES Flexibase

22995231

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-diethoxyphenyl)-1,3-dimethyl-6-(2-thienyl)pyrazolo[5,4-b]pyridine-4-carboxamide N-(2,5-diethoxyphenyl)-1,3-dimet…

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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)	4.30	9.49	-12.94	1	7	0	78	436.537	7	↓ MOL2 SDF SMILES Flexibase

23003003

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-acetamido-2-methyl-phenyl)-1-isopropyl-6-(2-thienyl)pyrazolo[5,4-b]pyridine-4-carboxamide N-(3-acetamido-2-methyl-phenyl)-…

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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)	3.60	9.71	-21.96	2	7	0	89	433.537	5	↓ MOL2 SDF SMILES Flexibase

23003566

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-acetamido-2-fluoro-phenyl)-1-isopropyl-6-(2-thienyl)pyrazolo[5,4-b]pyridine-4-carboxamide N-(5-acetamido-2-fluoro-phenyl)-…

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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	8.8	-15.09	2	7	0	89	437.5	5	↓ MOL2 SDF SMILES Flexibase

23015120

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-N-(4-methyl-3-nitro-phenyl)-6-(2-thienyl)pyrazolo[5,4-b]pyridine-4-carboxamide 1,3-dimethyl-N-(4-methyl-3-nitro…

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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)	3.85	9.96	-13.76	1	8	0	106	407.455	4	↓ MOL2 SDF SMILES Flexibase

23018402

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-N-(2-methyl-5-methylsulfonyl-phenyl)-6-(2-thienyl)pyrazolo[5,4-b]pyridine-4-carboxamide 1,3-dimethyl-N-(2-methyl-5-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)	2.76	7.25	-20.74	1	7	0	94	440.55	4	↓ MOL2 SDF SMILES Flexibase

23023928

Analogs

26322404

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-6-(2-thienyl)-N-[2-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide 1,3-dimethyl-6-(2-thienyl)-N-[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)	4.43	8.39	-9.96	1	6	0	69	432.427	5	↓ MOL2 SDF SMILES Flexibase

58312920

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isopropyl-N-[4-methoxy-2-(methylcarbamoyl)phenyl]-6-(2-thienyl)pyrazolo[3,4-b]pyridine-4-carboxami 1-isopropyl-N-[4-methoxy-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)	3.21	7.91	-12.69	2	8	0	98	449.536	6	↓ MOL2 SDF SMILES Flexibase

14260717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-difluorophenyl)-1-ethyl-6-(2-thienyl)pyrazolo[5,4-b]pyridine-4-carboxamide N-(2,5-difluorophenyl)-1-ethyl-6…

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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)	3.92	9.32	-10.13	1	5	0	60	384.411	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9401
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 = 9401 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9401&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": "9401"        

    });
</script>

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