ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

6729546

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Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

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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)	1.77	-1.11	-60.2	1	5	-1	78	328.388	6	↓ MOL2 SDF SMILES Flexibase

6729548

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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)	1.77	-0.84	-57.6	1	5	-1	78	328.388	6	↓ MOL2 SDF SMILES Flexibase

35897620

Analogs

17070843
17070844

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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)	2.27	7.74	-53.83	1	5	-1	78	336.314	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	5.79	-18.74	2	5	0	76	337.322	5	↓ MOL2 SDF SMILES Flexibase

35897630

Analogs

35897639
35897643
17096031
17096032
17096040

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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)	2.62	10.48	-52.93	2	6	-1	98	427.546	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	8.25	-15.48	3	6	0	95	428.554	5	↓ MOL2 SDF SMILES Flexibase

35897635

Analogs

35897637
35897644
17096061
17096062
19636844

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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)	3.14	11.03	-61.19	2	6	-1	98	441.573	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	8.79	-15.14	3	6	0	95	442.581	5	↓ MOL2 SDF SMILES Flexibase

35897643

Analogs

17096031
17096032
17096040
17096041

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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)	3.13	10.99	-52.89	2	6	-1	98	441.573	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	8.74	-15.57	3	6	0	95	442.581	5	↓ MOL2 SDF SMILES Flexibase

35897652

Analogs

35897654
17078890
17078891
17081924
17081925

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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)	1.59	9.16	-61.28	2	6	-1	98	399.492	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	6.93	-15.73	3	6	0	95	400.5	5	↓ MOL2 SDF SMILES Flexibase

35897658

Analogs

17081951
17081952
17090032
17090033

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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)	2.10	9.73	-60.9	2	6	-1	98	413.519	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	7.5	-15.07	3	6	0	95	414.527	5	↓ MOL2 SDF SMILES Flexibase

35897660

Analogs

35897662
4179087
4179088

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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)	4.58	13.96	-51.64	1	5	-1	93	433.553	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.58	11.71	-12.87	2	5	0	90	434.561	5	↓ MOL2 SDF SMILES Flexibase

35897662

Analogs

4179087
4179088

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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)	4.58	13.67	-46.29	1	5	-1	93	433.553	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.58	11.65	-9.34	2	5	0	90	434.561	5	↓ MOL2 SDF SMILES Flexibase

35897667

Analogs

35897669

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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	11.94	-61.44	1	5	-1	82	381.477	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	9.83	-21.05	2	5	0	79	382.485	5	↓ MOL2 SDF SMILES Flexibase

35897669

Analogs

35897667

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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	11.64	-45.59	1	5	-1	82	381.477	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	9.65	-14.39	2	5	0	79	382.485	5	↓ MOL2 SDF SMILES Flexibase

35897674

Analogs

35897676

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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)	3.43	12.37	-55.62	1	5	-1	82	395.504	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.43	10.17	-15.4	2	5	0	79	396.512	4	↓ MOL2 SDF SMILES Flexibase

35897676

Analogs

35897674

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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)	3.43	12.09	-44.63	1	5	-1	82	395.504	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.43	10.1	-10.33	2	5	0	79	396.512	4	↓ MOL2 SDF SMILES Flexibase

36119792

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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)	1.30	7.37	-53.31	1	6	-1	88	330.36	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	5.4	-17.42	2	6	0	85	331.368	5	↓ MOL2 SDF SMILES Flexibase

36119795

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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)	1.30	7.1	-42.83	1	6	-1	88	330.36	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	5.1	-12.1	2	6	0	85	331.368	5	↓ MOL2 SDF SMILES Flexibase

36122889

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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)	1.83	9.87	-55.29	0	6	-1	73	369.441	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.83	8.03	-16.74	1	6	0	70	370.449	4	↓ MOL2 SDF SMILES Flexibase

36122890

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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)	1.83	9.36	-52.34	0	6	-1	73	369.441	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.83	7.4	-10.4	1	6	0	70	370.449	4	↓ MOL2 SDF SMILES Flexibase

36122906

Analogs

17056756

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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)	2.43	8.81	-49.11	1	4	-1	69	322.743	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	6.82	-11.2	2	4	0	66	323.751	3	↓ MOL2 SDF SMILES Flexibase

36161353

Analogs

28337944

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Popular Name: methyl methyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	38	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	142	0.29	Binding ≤ 1μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	142	0.29	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)	2.49	11.67	-21.2	2	7	0	104	444.535	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	12.01	-49.96	3	7	1	105	445.543	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4249
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 = 4249 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4249&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": "4249"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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