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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

6879002

Zinc Item 6879002

Analogs

6142460
6142461

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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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)	2.97	-2.15	-10.96	1	9	0	115	425.441	11	↓ MOL2 SDF SMILES Flexibase

36107681

Zinc Item 36107681

Analogs

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Popular Name: 2-[[(1R)-2-[(5S)-5-[(6-carbamimidoyl-3-pyridyl)methylcarbamoyl]-4,5-dihydro-3H-pyrazol-1-ium-1-yl]-1 2-[[(1R)-2-[(5S)-5-[(6-carbamimi…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	2	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
THRB_HUMAN	P00734	Thrombin, Human	1.7	0.37	Binding ≤ 1μM
THRB_HUMAN	P00734	Thrombin, Human	1.7	0.37	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)	-4.80	3.37	-139.05	7	11	2	183	459.551	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-4.80	2.18	-111.35	6	11	1	178	458.543	10	↓ MOL2 SDF SMILES Flexibase

13423815

Zinc Item 13423815

Analogs

8382353
8382354

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	6.88	11.93	-8.45	0	5	0	68	510.763	6	↓ MOL2 SDF SMILES Flexibase

13423816

Zinc Item 13423816

Analogs

8382353
8382354

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	6.88	12.1	-8.65	0	5	0	68	510.763	6	↓ MOL2 SDF SMILES Flexibase

13423817

Zinc Item 13423817

Analogs

8382353
8382354

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	6.88	12.13	-8.68	0	5	0	68	510.763	6	↓ MOL2 SDF SMILES Flexibase

13423818

Zinc Item 13423818

Analogs

8382353
8382354

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	6.88	11.96	-8.43	0	5	0	68	510.763	6	↓ MOL2 SDF SMILES Flexibase

52509412

Zinc Item 52509412

Analogs

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Popular Name: Biapenem Biapenem

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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)	-3.93	1.07	-75.03	1	8	0	102	350.4	4	↓ MOL2 SDF SMILES Flexibase

52509414

Zinc Item 52509414

Analogs

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Popular Name: Biapenem Biapenem

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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)	-3.93	1	-74.04	1	8	0	102	350.4	4	↓ MOL2 SDF SMILES Flexibase

52509417

Zinc Item 52509417

Analogs

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Popular Name: Biapenem Biapenem

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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)	-3.93	1.14	-84.19	1	8	0	102	350.4	4	↓ MOL2 SDF SMILES Flexibase

52509421

Zinc Item 52509421

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Biapenem Biapenem

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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)	-3.93	1.08	-83.29	1	8	0	102	350.4	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4802
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 = 4802 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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Embed Link to Results

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