ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13258397

Zinc Item 13258397

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoyl]amino]acetic 2-[[4-[[3-(3,4-dihydro-1H-isoqui…

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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)	1.03	6.82	-60.93	2	9	-1	136	492.533	7	↓ MOL2 SDF SMILES Flexibase

13258603

Zinc Item 13258603

Analogs

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Popular Name: 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-4-methyl-benzoic 3-[[3-(3,4-dihydro-1H-isoquinoli…

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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)	3.80	9.07	-74.57	1	7	-1	107	449.508	5	↓ MOL2 SDF SMILES Flexibase

13259692

Zinc Item 13259692

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic 4-[[3-(3,4-dihydro-1H-isoquinoli…

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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)	3.42	8.23	-65.8	1	7	-1	107	435.481	5	↓ MOL2 SDF SMILES Flexibase

13260173

Zinc Item 13260173

Analogs

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Popular Name: 5-chloro-2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic 5-chloro-2-[[3-(3,4-dihydro-1H-i…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPARA-1-E	Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	5012	0.23	Binding ≤ 10μM
PPARD-2-E	Peroxisome Proliferator-activated Receptor Delta (cluster #2 Of 2), Eukaryotic	Eukaryotes	8	0.35	Binding ≤ 10μM
PPARG-1-E	Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	3981	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PPARD_HUMAN	Q03181	Peroxisome Proliferator-activated Receptor Delta, Human	7.94328235	0.35	Binding ≤ 1μM
PPARA_HUMAN	Q07869	Peroxisome Proliferator-activated Receptor Alpha, Human	5011.87234	0.23	Binding ≤ 10μM
PPARD_HUMAN	Q03181	Peroxisome Proliferator-activated Receptor Delta, Human	7.94328235	0.35	Binding ≤ 10μM
PPARG_HUMAN	P37231	Peroxisome Proliferator-activated Receptor Gamma, Human	3981.07171	0.24	Binding ≤ 10μM

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	10.06	-47.73	1	7	-1	107	469.926	5	↓ MOL2 SDF SMILES Flexibase

13260922

Zinc Item 13260922

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-4,5-dimethoxy-benzoic 2-[[3-(3,4-dihydro-1H-isoquinoli…

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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)	3.18	7.83	-53.84	1	9	-1	125	495.533	7	↓ MOL2 SDF SMILES Flexibase

13261360

Zinc Item 13261360

Analogs

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Popular Name: 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid 2-({[3-(3,4-dihydroisoquinolin-2…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPARA-1-E	Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.23	Binding ≤ 10μM
PPARD-2-E	Peroxisome Proliferator-activated Receptor Delta (cluster #2 Of 2), Eukaryotic	Eukaryotes	126	0.31	Binding ≤ 10μM
PPARG-1-E	Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	7943	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PPARD_HUMAN	Q03181	Peroxisome Proliferator-activated Receptor Delta, Human	125.892541	0.31	Binding ≤ 1μM
PPARA_HUMAN	Q07869	Peroxisome Proliferator-activated Receptor Alpha, Human	10000	0.23	Binding ≤ 10μM
PPARD_HUMAN	Q03181	Peroxisome Proliferator-activated Receptor Delta, Human	125.892541	0.31	Binding ≤ 10μM
PPARG_HUMAN	P37231	Peroxisome Proliferator-activated Receptor Gamma, Human	7943.28235	0.23	Binding ≤ 10μM

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)	3.55	9.55	-52.03	1	7	-1	107	435.481	5	↓ MOL2 SDF SMILES Flexibase

13404274

Zinc Item 13404274

Analogs

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Popular Name: (E)-3-[4-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]phenyl]prop-2-enoic (E)-3-[4-[[3-(3,4-dihydro-1H-iso…

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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	9.45	-64.32	1	7	-1	107	461.519	6	↓ MOL2 SDF SMILES Flexibase

13425762

Zinc Item 13425762

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic 4-chloro-2-[[3-(3,4-dihydro-1H-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)	4.21	9.1	-50.18	1	7	-1	107	469.926	5	↓ MOL2 SDF SMILES Flexibase

13425996

Zinc Item 13425996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic 4-chloro-3-[[3-(3,4-dihydro-1H-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)	4.03	8.85	-66.83	1	7	-1	107	469.926	5	↓ MOL2 SDF SMILES Flexibase

13426317

Zinc Item 13426317

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzene-1,3-dicarboxylic 5-[[3-(3,4-dihydro-1H-isoquinoli…

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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	7.83	-130.84	1	9	-2	147	478.482	6	↓ MOL2 SDF SMILES Flexibase

13428478

Zinc Item 13428478

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-4-fluoro-benzoic 2-[[3-(3,4-dihydro-1H-isoquinoli…

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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	8.65	-49.84	1	7	-1	107	453.471	5	↓ MOL2 SDF SMILES Flexibase

14573175

Zinc Item 14573175

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(ethylcarbamoyl)phenyl]benzamide 2-chloro-5-(3,4-dihydro-1H-isoqu…

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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)	3.68	8.23	-23.65	2	7	0	96	498.004	6	↓ MOL2 SDF SMILES Flexibase

69157967

Zinc Item 69157967

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-acetylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide N-(2-acetylphenyl)-3-(3,4-dihydr…

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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)	3.36	9.52	-18.49	1	6	0	84	434.517	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 120301
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 = 120301 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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Embed Link to Results

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