ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

21536174

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-fluorophenyl)-N-tetralin-5-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4S)-4-(4-fluorophenyl)-N-tetral…

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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)	6.49	16.36	-10.76	1	4	0	37	451.545	2	↓ MOL2 SDF SMILES Flexibase

21536176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-fluorophenyl)-N-tetralin-5-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4R)-4-(4-fluorophenyl)-N-tetral…

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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)	6.49	16.28	-9.98	1	4	0	37	451.545	2	↓ MOL2 SDF SMILES Flexibase

21536194

Analogs

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Popular Name: (4S)-4-(4-ethoxyphenyl)-N-tetralin-5-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4S)-4-(4-ethoxyphenyl)-N-tetral…

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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)	6.75	16.34	-11.8	1	5	0	47	477.608	4	↓ MOL2 SDF SMILES Flexibase

21536196

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-ethoxyphenyl)-N-tetralin-5-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4R)-4-(4-ethoxyphenyl)-N-tetral…

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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)	6.75	16.49	-10.21	1	5	0	47	477.608	4	↓ MOL2 SDF SMILES Flexibase

21536230

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-methylsulfanylphenyl)-N-tetralin-5-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbo (4S)-4-(4-methylsulfanylphenyl)-…

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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)	6.76	17.38	-9.44	1	4	0	37	479.649	3	↓ MOL2 SDF SMILES Flexibase

21536233

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-methylsulfanylphenyl)-N-tetralin-5-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbo (4R)-4-(4-methylsulfanylphenyl)-…

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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)	6.76	17.25	-10.96	1	4	0	37	479.649	3	↓ MOL2 SDF SMILES Flexibase

21536402

Analogs

15732162
15732163
15732194

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-phenyl-N-tetralin-5-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4S)-4-phenyl-N-tetralin-5-yl-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)	6.32	16.33	-9.42	1	4	0	37	433.555	2	↓ MOL2 SDF SMILES Flexibase

21536404

Analogs

15732162
15732163
15732194

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-phenyl-N-tetralin-5-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4R)-4-phenyl-N-tetralin-5-yl-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)	6.32	16.21	-10.91	1	4	0	37	433.555	2	↓ MOL2 SDF SMILES Flexibase

21536437

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-methoxyphenyl)-N-tetralin-5-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4S)-4-(4-methoxyphenyl)-N-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)	6.38	15.65	-9.98	1	5	0	47	463.581	3	↓ MOL2 SDF SMILES Flexibase

21536439

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-methoxyphenyl)-N-tetralin-5-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4R)-4-(4-methoxyphenyl)-N-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)	6.38	15.54	-11.51	1	5	0	47	463.581	3	↓ MOL2 SDF SMILES Flexibase

21536543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3,5-difluorophenyl)-N-tetralin-5-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxami (4S)-4-(3,5-difluorophenyl)-N-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)	6.58	16.51	-10.19	1	4	0	37	469.535	2	↓ MOL2 SDF SMILES Flexibase

21536546

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3,5-difluorophenyl)-N-tetralin-5-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxami (4R)-4-(3,5-difluorophenyl)-N-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)	6.58	16.32	-9.09	1	4	0	37	469.535	2	↓ MOL2 SDF SMILES Flexibase

21536576

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3,4-dimethoxyphenyl)-N-tetralin-5-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxam (4S)-4-(3,4-dimethoxyphenyl)-N-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)	5.97	15.35	-13.59	1	6	0	56	493.607	4	↓ MOL2 SDF SMILES Flexibase

21536579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3,4-dimethoxyphenyl)-N-tetralin-5-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxam (4R)-4-(3,4-dimethoxyphenyl)-N-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)	5.97	15.46	-13.43	1	6	0	56	493.607	4	↓ MOL2 SDF SMILES Flexibase

21536639

Analogs

15732162
15732163
15732194

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(p-tolyl)-N-tetralin-5-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4S)-4-(p-tolyl)-N-tetralin-5-yl…

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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)	6.77	16.77	-11.67	1	4	0	37	447.582	2	↓ MOL2 SDF SMILES Flexibase

21536641

Analogs

15732162
15732163
15732194

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(p-tolyl)-N-tetralin-5-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4R)-4-(p-tolyl)-N-tetralin-5-yl…

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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)	6.77	16.91	-9.4	1	4	0	37	447.582	2	↓ MOL2 SDF SMILES Flexibase

21536721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(m-tolyl)-N-tetralin-5-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4S)-4-(m-tolyl)-N-tetralin-5-yl…

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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)	6.75	17.06	-11.88	1	4	0	37	447.582	2	↓ MOL2 SDF SMILES Flexibase

21536723

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(m-tolyl)-N-tetralin-5-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4R)-4-(m-tolyl)-N-tetralin-5-yl…

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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)	6.75	16.88	-11.07	1	4	0	37	447.582	2	↓ MOL2 SDF SMILES Flexibase

21536845

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(o-tolyl)-N-tetralin-5-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4S)-4-(o-tolyl)-N-tetralin-5-yl…

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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)	6.72	16.73	-12.99	1	4	0	37	447.582	2	↓ MOL2 SDF SMILES Flexibase

21536847

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(o-tolyl)-N-tetralin-5-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4R)-4-(o-tolyl)-N-tetralin-5-yl…

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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)	6.72	16.86	-8.85	1	4	0	37	447.582	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 89409
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 = 89409 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=89409&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": "89409"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

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