ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

750151

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-benzamido-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide 5-benzamido-N-cyclopropyl-2-(3,4…

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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)	3.81	-1.91	-15.01	2	5	0	61	411.505	5	↓ MOL2 SDF SMILES Flexibase

750153

Analogs

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Popular Name: N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-fluorobenzoyl)amino]benzamide N-cyclopropyl-2-(3,4-dihydro-1H-…

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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)	3.97	12.24	-13.35	2	5	0	61	429.495	5	↓ MOL2 SDF SMILES Flexibase

750155

Analogs

35706679

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(p-anisoylamino)benzamide N-cyclopropyl-2-(3,4-dihydro-1H-…

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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)	3.87	10.56	-19.62	2	6	0	71	441.531	6	↓ MOL2 SDF SMILES Flexibase

750157

Analogs

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Popular Name: 5-[(2-chlorobenzoyl)amino]-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide 5-[(2-chlorobenzoyl)amino]-N-cyc…

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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)	4.44	11.73	-20.51	2	5	0	61	445.95	5	↓ MOL2 SDF SMILES Flexibase

750161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-chlorobenzoyl)amino]-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide 5-[(4-chlorobenzoyl)amino]-N-cyc…

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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)	4.49	11.76	-18.08	2	5	0	61	445.95	5	↓ MOL2 SDF SMILES Flexibase

750167

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(p-toluoylamino)benzamide N-cyclopropyl-2-(3,4-dihydro-1H-…

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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)	4.26	11.9	-18.19	2	5	0	61	425.532	5	↓ MOL2 SDF SMILES Flexibase

750179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(o-toluoylamino)benzamide N-cyclopropyl-2-(3,4-dihydro-1H-…

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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)	4.21	-1.64	-13.8	2	5	0	61	425.532	5	↓ MOL2 SDF SMILES Flexibase

750181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-chloro-4-nitro-benzoyl)amino]-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide 5-[(2-chloro-4-nitro-benzoyl)ami…

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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	12.41	-23.58	2	8	0	107	490.947	6	↓ MOL2 SDF SMILES Flexibase

750191

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3-fluorobenzoyl)amino]benzamide N-cyclopropyl-2-(3,4-dihydro-1H-…

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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)	3.95	11.28	-16.94	2	5	0	61	429.495	5	↓ MOL2 SDF SMILES Flexibase

750197

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide N-cyclopropyl-2-(3,4-dihydro-1H-…

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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)	4.68	12.23	-22.03	2	5	0	61	479.502	6	↓ MOL2 SDF SMILES Flexibase

750199

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-bromobenzoyl)amino]-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide 5-[(3-bromobenzoyl)amino]-N-cycl…

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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)	4.59	11.84	-16.39	2	5	0	61	490.401	5	↓ MOL2 SDF SMILES Flexibase

750203

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-chloro-3-nitro-benzoyl)amino]-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide 5-[(4-chloro-3-nitro-benzoyl)ami…

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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	13.26	-20.92	2	8	0	107	490.947	6	↓ MOL2 SDF SMILES Flexibase

750205

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-bromobenzoyl)amino]-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide 5-[(4-bromobenzoyl)amino]-N-cycl…

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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	11.87	-17.96	2	5	0	61	490.401	5	↓ MOL2 SDF SMILES Flexibase

750211

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(cyclopropylcarbamoyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-2,4-dimethoxy-benzamide N-[3-(cyclopropylcarbamoyl)-4-(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)	4.40	11.04	-22.61	2	7	0	80	471.557	7	↓ MOL2 SDF SMILES Flexibase

750215

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(cyclopropylcarbamoyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-4-methyl-3-nitro-benzamide N-[3-(cyclopropylcarbamoyl)-4-(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	12.44	-27.52	2	8	0	107	470.529	6	↓ MOL2 SDF SMILES Flexibase

750217

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(m-anisoylamino)benzamide N-cyclopropyl-2-(3,4-dihydro-1H-…

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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)	3.84	10.55	-19.76	2	6	0	71	441.531	6	↓ MOL2 SDF SMILES Flexibase

750219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-ethylbenzoyl)amino]benzamide N-cyclopropyl-2-(3,4-dihydro-1H-…

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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)	4.72	12.67	-18.07	2	5	0	61	439.559	6	↓ MOL2 SDF SMILES Flexibase

750235

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-bromobenzoyl)amino]-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide 5-[(2-bromobenzoyl)amino]-N-cycl…

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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	-2.58	-16.31	2	5	0	61	490.401	5	↓ MOL2 SDF SMILES Flexibase

750239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide 5-[(3-chlorobenzoyl)amino]-N-cyc…

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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	11.74	-16.61	2	5	0	61	445.95	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 957
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 = 957 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=957&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": "957"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results