ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

8980433

Analogs

25056340

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(7,9,10-triazabicyclo[5.3.0]deca-8,10-dien-8-yl)phenyl]carbamoylmethyl]acetamide N-[[4-(7,9,10-triazabicyclo[5.3.…

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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)	1.46	-2.26	-17.65	2	7	0	88	327.388	4	↓ MOL2 SDF SMILES Flexibase

11803996

Analogs

34962140

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline 2-fluoro-5-(6,7,8,9-tetrahydro-5…

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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	-0.31	-11.02	2	4	0	57	246.289	1	↓ MOL2 SDF SMILES Flexibase

53346152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethylsulfonyl-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetam 2-ethylsulfonyl-N-[4-fluoro-3-(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)	1.81	5.96	-32.31	1	7	0	94	380.445	5	↓ MOL2 SDF SMILES Flexibase

21530555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-dimethyl-N-[2-oxo-2-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]amino]et 2,2-dimethyl-N-[2-oxo-2-[[3-(6,7…

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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)	3.43	7.67	-23.15	2	7	0	89	369.469	5	↓ MOL2 SDF SMILES Flexibase

36329219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-methoxy-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline 2-chloro-5-methoxy-4-(6,7,8,9-te…

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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)	2.84	6.12	-13.18	2	5	0	66	292.77	2	↓ MOL2 SDF SMILES Flexibase

36334944

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide N-[3-(6,7,8,9-tetrahydro-5H-[1,2…

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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)	2.57	7.68	-22.74	1	5	0	60	282.347	3	↓ MOL2 SDF SMILES Flexibase

57734934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-methoxypentyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]oxamide N-(5-methoxypentyl)-N'-[3-(6,7,8…

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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)	2.06	6.99	-19.68	2	8	0	98	399.495	9	↓ MOL2 SDF SMILES Flexibase

61448241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzoic 2-(6,7,8,9-tetrahydro-5H-[1,2,4]…

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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)	2.29	8.63	-68.45	0	5	-1	71	256.285	2	↓ MOL2 SDF SMILES Flexibase

947050

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine 3-(3-methoxyphenyl)-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)	2.80	1	-14.23	0	4	0	40	243.31	2	↓ MOL2 SDF SMILES Flexibase

62823655

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-nitro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline 5-nitro-2-(6,7,8,9-tetrahydro-5H…

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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)	2.14	7.06	-10.73	2	7	0	103	273.296	2	↓ MOL2 SDF SMILES Flexibase

62824278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-iodo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline 4-iodo-2-(6,7,8,9-tetrahydro-5H-…

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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)	3.26	7.44	-8.39	2	4	0	57	354.195	1	↓ MOL2 SDF SMILES Flexibase

62825209

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dibromo-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline 2,4-dibromo-6-(6,7,8,9-tetrahydr…

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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)	3.73	7.68	-7.4	2	4	0	57	386.091	1	↓ MOL2 SDF SMILES Flexibase

62825859

Analogs

34962149

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dimethyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline 2,4-dimethyl-6-(6,7,8,9-tetrahyd…

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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)	3.00	7.78	-9.71	2	4	0	57	256.353	1	↓ MOL2 SDF SMILES Flexibase

62826670

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline 2-bromo-6-(6,7,8,9-tetrahydro-5H…

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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	7.06	-9.59	2	4	0	57	307.195	1	↓ MOL2 SDF SMILES Flexibase

63009967

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline 2-fluoro-4-(6,7,8,9-tetrahydro-5…

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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	6.21	-13.77	2	4	0	57	246.289	1	↓ MOL2 SDF SMILES Flexibase

65517503

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide N-[2,4-difluoro-5-(6,7,8,9-tetra…

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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)	3.57	8.92	-13.16	1	5	0	60	334.37	4	↓ MOL2 SDF SMILES Flexibase

65565678

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide N-[2-fluoro-5-(6,7,8,9-tetrahydr…

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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)	3.48	8.82	-18.99	1	5	0	60	316.38	4	↓ MOL2 SDF SMILES Flexibase

65565951

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methyl-butanamide N-[2-fluoro-5-(6,7,8,9-tetrahydr…

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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)	3.69	9.42	-18.46	1	5	0	60	330.407	4	↓ MOL2 SDF SMILES Flexibase

65575347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pentanamide N-[2-fluoro-5-(6,7,8,9-tetrahydr…

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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	9.6	-19.02	1	5	0	60	330.407	5	↓ MOL2 SDF SMILES Flexibase

66019339

Analogs

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Popular Name: (2S)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-isopentyloxy-p (2S)-N-[2-fluoro-5-(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)	4.04	11.11	-22.08	1	6	0	69	388.487	7	↓ MOL2 SDF SMILES Flexibase

37323791

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-dimethoxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline 4,5-dimethoxy-2-(6,7,8,9-tetrahy…

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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)	1.83	5.53	-11.97	2	6	0	75	288.351	3	↓ MOL2 SDF SMILES Flexibase

37335031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dichloro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline 2,4-dichloro-6-(6,7,8,9-tetrahyd…

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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	7.45	-7.52	2	4	0	57	297.189	1	↓ MOL2 SDF SMILES Flexibase

37716886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanamine [3-(6,7,8,9-tetrahydro-5H-[1,2,4…

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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)	1.93	6.26	-51.92	3	4	1	58	243.334	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	5.86	-13	2	4	0	57	242.326	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6294
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 = 6294 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=6294&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": "6294"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was