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Quick Search ZINC ID or SMILES

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

54741938

Zinc Item 54741938

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: bromoBLAHamine bromoBLAHamine

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Activity (Go SEA)

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)	1.40	5.36	-41.28	3	3	1	46	313.215	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	5.19	-4.06	2	3	0	44	312.207	0	↓ MOL2 SDF SMILES Flexibase

54741939

Zinc Item 54741939

Analogs

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Popular Name: bromoBLAHamine bromoBLAHamine

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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)	1.40	5.88	-42.27	3	3	1	46	313.215	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	5.65	-4.98	2	3	0	44	312.207	0	↓ MOL2 SDF SMILES Flexibase

54741944

Zinc Item 54741944

Analogs

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Popular Name: bromo-N-methyl-BLAHamine bromo-N-methyl-BLAHamine

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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)	2.75	6.97	-36.1	2	3	1	35	327.242	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	6.38	-3.46	1	3	0	30	326.234	1	↓ MOL2 SDF SMILES Flexibase

54741945

Zinc Item 54741945

Analogs

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Popular Name: bromo-N-methyl-BLAHamine bromo-N-methyl-BLAHamine

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Activity (Go SEA)

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)	2.75	7.01	-39.07	2	3	1	35	327.242	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	5.99	-4.43	1	3	0	30	326.234	1	↓ MOL2 SDF SMILES Flexibase

54741946

Zinc Item 54741946

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: bromo-N-ethyl-BLAHamine bromo-N-ethyl-BLAHamine

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Activity (Go SEA)

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)	3.13	7.81	-34.63	2	3	1	35	341.269	2	↓ MOL2 SDF SMILES Flexibase

54741947

Zinc Item 54741947

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: bromo-N-ethyl-BLAHamine bromo-N-ethyl-BLAHamine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.13	7.83	-37.07	2	3	1	35	341.269	2	↓ MOL2 SDF SMILES Flexibase

54741998

Zinc Item 54741998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: chloroBLAHamine chloroBLAHamine

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Activity (Go SEA)

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)	1.27	5.29	-41.18	3	3	1	46	268.764	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	5.1	-4.09	2	3	0	44	267.756	0	↓ MOL2 SDF SMILES Flexibase

54741999

Zinc Item 54741999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: chloroBLAHamine chloroBLAHamine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.27	5.79	-42.19	3	3	1	46	268.764	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	5.55	-4.98	2	3	0	44	267.756	0	↓ MOL2 SDF SMILES Flexibase

54742004

Zinc Item 54742004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: chloro-N-methyl-BLAHamine chloro-N-methyl-BLAHamine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.62	6.89	-36.15	2	3	1	35	282.791	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	6.3	-3.5	1	3	0	30	281.783	1	↓ MOL2 SDF SMILES Flexibase

54742005

Zinc Item 54742005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: chloro-N-methyl-BLAHamine chloro-N-methyl-BLAHamine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.62	6.92	-38.99	2	3	1	35	282.791	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	5.9	-4.46	1	3	0	30	281.783	1	↓ MOL2 SDF SMILES Flexibase

54742006

Zinc Item 54742006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: chloro-N-ethyl-BLAHamine chloro-N-ethyl-BLAHamine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.00	7.72	-34.65	2	3	1	35	296.818	2	↓ MOL2 SDF SMILES Flexibase

54742007

Zinc Item 54742007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: chloro-N-ethyl-BLAHamine chloro-N-ethyl-BLAHamine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.00	7.75	-37.11	2	3	1	35	296.818	2	↓ MOL2 SDF SMILES Flexibase

54742008

Zinc Item 54742008

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: chloro-N-propyl-BLAHamine chloro-N-propyl-BLAHamine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.50	8.48	-35.06	2	3	1	35	310.845	3	↓ MOL2 SDF SMILES Flexibase

54742009

Zinc Item 54742009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: chloro-N-propyl-BLAHamine chloro-N-propyl-BLAHamine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.50	8.51	-37.55	2	3	1	35	310.845	3	↓ MOL2 SDF SMILES Flexibase

54742868

Zinc Item 54742868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: bromoBLAHol bromoBLAHol

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Activity (Go SEA)

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)	3.10	5.03	-6.67	1	3	0	39	313.191	0	↓ MOL2 SDF SMILES Flexibase

54742869

Zinc Item 54742869

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: bromoBLAHol bromoBLAHol

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.10	5.95	-6.16	1	3	0	39	313.191	0	↓ MOL2 SDF SMILES Flexibase

54742886

Zinc Item 54742886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: chloroBLAHol chloroBLAHol

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	4.91	-6.6	1	3	0	39	268.74	0	↓ MOL2 SDF SMILES Flexibase

54742887

Zinc Item 54742887

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: chloroBLAHol chloroBLAHol

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	5.85	-6.16	1	3	0	39	268.74	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 151522
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 = 151522 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=151522&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": "151522"        

    });
</script>