ZINC 12

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ZINC Item

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49421593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS)-7,8-dimethyl-5-(m-tolylmethyl)-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one (3aS)-7,8-dimethyl-5-(m-tolylmet…

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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	11.64	-13.54	1	3	0	38	332.447	2	↓ MOL2 SDF SMILES Flexibase

49421594

Analogs

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Popular Name: (3aR)-5-[(2-chlorophenyl)methyl]-7,8-dimethyl-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-o (3aR)-5-[(2-chlorophenyl)methyl]…

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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)	5.26	11.41	-12.79	1	3	0	38	352.865	2	↓ MOL2 SDF SMILES Flexibase

49421595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR)-5-[(4-chlorophenyl)methyl]-7,8-dimethyl-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-o (3aR)-5-[(4-chlorophenyl)methyl]…

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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)	5.31	11.51	-11.87	1	3	0	38	352.865	2	↓ MOL2 SDF SMILES Flexibase

49421596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR)-5-[(3-methoxyphenyl)methyl]-7,8-dimethyl-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4- (3aR)-5-[(3-methoxyphenyl)methyl…

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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)	4.67	10.29	-16.5	1	4	0	47	348.446	3	↓ MOL2 SDF SMILES Flexibase

49421597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR)-5-[(2-chloro-6-fluoro-phenyl)methyl]-7,8-dimethyl-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodi (3aR)-5-[(2-chloro-6-fluoro-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)	5.38	11.42	-11.83	1	3	0	38	370.855	2	↓ MOL2 SDF SMILES Flexibase

49421598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS)-5-[(3-bromophenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one (3aS)-5-[(3-bromophenyl)methyl]-…

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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)	4.62	10.38	-14.33	1	3	0	38	369.262	2	↓ MOL2 SDF SMILES Flexibase

49421599

Analogs

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Popular Name: 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(4-methylsulfonylphenyl)ac 2-[(3aS)-4-oxo-1,2,3,3a-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)	1.91	5.97	-25.59	2	7	0	101	411.483	4	↓ MOL2 SDF SMILES Flexibase

49421600

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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)	3.56	10	-25.48	2	7	0	93	405.454	6	↓ MOL2 SDF SMILES Flexibase

49421601

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(4-fluoro-2-methyl-phenyl) 2-[(3aS)-4-oxo-1,2,3,3a-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)	3.58	9.41	-19.32	2	5	0	67	365.408	3	↓ MOL2 SDF SMILES Flexibase

49421602

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(1S)-indan-1-yl]acetamide 2-[(3aS)-4-oxo-1,2,3,3a-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)	3.19	9.81	-22.12	2	5	0	67	373.456	3	↓ MOL2 SDF SMILES Flexibase

49421603

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(1R)-indan-1-yl]acetamide 2-[(3aS)-4-oxo-1,2,3,3a-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)	3.19	9.75	-19.85	2	5	0	67	373.456	3	↓ MOL2 SDF SMILES Flexibase

49421604

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-ethyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]ben (3aS)-5-[2-[4-(4-methoxyphenyl)p…

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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)	3.23	10.02	-21.68	1	7	0	71	432.524	4	↓ MOL2 SDF SMILES Flexibase

49421605

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS)-5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxo-ethyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benz (3aS)-5-[2-[4-(2-fluorophenyl)pi…

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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	11.23	-21.13	1	6	0	61	420.488	3	↓ MOL2 SDF SMILES Flexibase

49421606

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[2-[(3aR)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]acetyl]amino 4-[[2-[(3aR)-7,8-dimethyl-4-oxo-…

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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)	2.66	6.47	-27.88	4	7	0	110	404.47	4	↓ MOL2 SDF SMILES Flexibase

49421607

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aR)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(4-methylsulf 2-[(3aR)-7,8-dimethyl-4-oxo-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)	2.71	7.21	-27.13	2	7	0	101	439.537	4	↓ MOL2 SDF SMILES Flexibase

49421608

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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)	4.37	11.22	-25.45	2	7	0	93	433.508	6	↓ MOL2 SDF SMILES Flexibase

49421609

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(4-fluoro-2-m 2-[(3aS)-7,8-dimethyl-4-oxo-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)	4.38	10.62	-19.09	2	5	0	67	393.462	3	↓ MOL2 SDF SMILES Flexibase

49421610

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aR)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(1R)-indan-1 2-[(3aR)-7,8-dimethyl-4-oxo-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)	3.99	11.04	-21.92	2	5	0	67	401.51	3	↓ MOL2 SDF SMILES Flexibase

49421611

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aR)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(1S)-indan-1 2-[(3aR)-7,8-dimethyl-4-oxo-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)	3.99	10.98	-21.78	2	5	0	67	401.51	3	↓ MOL2 SDF SMILES Flexibase

49421612

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-ethyl]-7,8-dimethyl-1,2,3,3a-tetrahydrocyclopen (3aR)-5-[2-[4-(4-methoxyphenyl)p…

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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	11.23	-21.34	1	7	0	71	460.578	4	↓ MOL2 SDF SMILES Flexibase

49421613

Analogs

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Popular Name: (3aR)-5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxo-ethyl]-7,8-dimethyl-1,2,3,3a-tetrahydrocyclopent (3aR)-5-[2-[4-(2-fluorophenyl)pi…

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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)	4.09	12.46	-20.94	1	6	0	61	448.542	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 567940
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 = 567940 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=567940&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": "567940"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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