ZINC 12

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50665498

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-oxo-2-(prop-2-ynylamino)ethyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxami N-[2-oxo-2-(prop-2-ynylamino)eth…

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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)	2.63	6.41	-13.89	2	6	0	76	350.422	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	6.88	-28.05	3	6	1	77	351.43	5	↓ MOL2 SDF SMILES Flexibase

12535803

Analogs

70451320

Draw Identity 99% 90% 80% 70%

Popular Name: 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylic acid 3-phenyl-6,7,8,9-tetrahydro-5H-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)	3.25	7.94	-66.85	0	4	-1	58	255.297	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	8.37	-34.56	1	4	0	59	256.305	2	↓ MOL2 SDF SMILES Flexibase

57990513

Analogs

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Popular Name: (4-propylpiperazin-1-yl)-[3-(p-tolyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone (4-propylpiperazin-1-yl)-[3-(p-t…

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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)	4.33	10.84	-9.28	0	5	0	41	380.536	4	↓ MOL2 SDF SMILES Flexibase

57994718

Analogs

25105677

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(4-propylpiperazin-1-yl)methano [3-(3-fluorophenyl)-6,7,8,9-tetr…

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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)	4.02	10.22	-8.48	0	5	0	41	384.499	4	↓ MOL2 SDF SMILES Flexibase

57994720

Analogs

25105677
15679067
15679095

Draw Identity 99% 90% 80% 70%

Popular Name: (4-ethylpiperazin-1-yl)-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanon (4-ethylpiperazin-1-yl)-[3-(3-fl…

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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)	3.52	9.48	-8.58	0	5	0	41	370.472	3	↓ MOL2 SDF SMILES Flexibase

57996192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(4-propylpiperazin-1-yl)methano [3-(4-chlorophenyl)-6,7,8,9-tetr…

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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)	4.56	10.68	-8.64	0	5	0	41	400.954	4	↓ MOL2 SDF SMILES Flexibase

57996195

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(4-ethylpiperazin-1-yl)methanon [3-(4-chlorophenyl)-6,7,8,9-tetr…

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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	9.93	-8.81	0	5	0	41	386.927	3	↓ MOL2 SDF SMILES Flexibase

65500031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-nitrophenyl)methyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide N-[(2-nitrophenyl)methyl]-3-phen…

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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	11.22	-17.01	1	7	0	93	390.443	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.18	11.71	-30.8	2	7	1	94	391.451	5	↓ MOL2 SDF SMILES Flexibase

69701703

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-fluorophenyl)-N-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]aze 3-(4-fluorophenyl)-N-[[4-[(1S)-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)	4.00	8.68	-11.35	2	5	0	67	407.489	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	9.25	-32.36	3	5	1	68	408.497	5	↓ MOL2 SDF SMILES Flexibase

69701705

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-fluorophenyl)-N-[[4-[(1R)-1-hydroxyethyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]aze 3-(4-fluorophenyl)-N-[[4-[(1R)-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)	4.00	8.65	-11.29	2	5	0	67	407.489	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	9.22	-33.36	3	5	1	68	408.497	5	↓ MOL2 SDF SMILES Flexibase

65548582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-fluorophenyl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5 3-(4-fluorophenyl)-N-[(1R)-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)	3.07	6.72	-11.24	1	7	0	86	383.427	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	7.19	-33.67	2	7	1	87	384.435	4	↓ MOL2 SDF SMILES Flexibase

65548583

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-fluorophenyl)-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5 3-(4-fluorophenyl)-N-[(1S)-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)	3.07	6.72	-11.18	1	7	0	86	383.427	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	7.19	-33.53	2	7	1	87	384.435	4	↓ MOL2 SDF SMILES Flexibase

66049342

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(hydroxymethyl)phenyl]methyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxami N-[[2-(hydroxymethyl)phenyl]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)	3.56	7.89	-11.13	2	5	0	67	375.472	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	8.38	-29.49	3	5	1	68	376.48	5	↓ MOL2 SDF SMILES Flexibase

41515776

Analogs

41515778

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-methylthiazol-2-yl)-3-oxo-3-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)prop (2S)-2-(4-methylthiazol-2-yl)-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)	3.46	10.72	-11.91	0	5	0	72	376.485	4	↓ MOL2 SDF SMILES Flexibase

41515778

Analogs

41515776

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-methylthiazol-2-yl)-3-oxo-3-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)prop (2R)-2-(4-methylthiazol-2-yl)-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)	3.46	10.72	-11.94	0	5	0	72	376.485	4	↓ MOL2 SDF SMILES Flexibase

37176552

Analogs

25049029

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine- N-[[4-(difluoromethoxy)phenyl]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)	5.13	12.64	-14.16	0	5	0	47	425.479	6	↓ MOL2 SDF SMILES Flexibase

37176562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(isopropylamino)-2-oxo-ethyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamid N-[2-(isopropylamino)-2-oxo-ethy…

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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)	3.15	6.73	-14.16	2	6	0	76	354.454	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	7.19	-27.29	3	6	1	77	355.462	5	↓ MOL2 SDF SMILES Flexibase

37176566

Analogs

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Popular Name: N-[2-(tert-butylamino)-2-oxo-ethyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxami N-[2-(tert-butylamino)-2-oxo-eth…

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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)	3.66	7.22	-13.51	2	6	0	76	368.481	5	↓ MOL2 SDF SMILES Flexibase

41777154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(cyclopropylamino)-2-oxo-ethyl]-N-methyl-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1 N-[2-(cyclopropylamino)-2-oxo-et…

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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)	3.09	9.67	-16.89	1	6	0	67	366.465	5	↓ MOL2 SDF SMILES Flexibase

42016905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide 3-phenyl-6,7,8,9-tetrahydro-5H-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)	2.49	5.1	-9.76	2	4	0	61	255.321	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	5.57	-28.27	3	4	1	62	256.329	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16189
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 = 16189 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16189&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": "16189"        

    });
</script>

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Structural Results Found: (before additional filtering)

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