ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62954053

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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)	2.92	8.03	-114.51	3	2	2	21	226.408	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	6.78	-32.39	2	2	1	16	225.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	6.15	-31.82	2	2	1	20	225.4	3	↓ MOL2 SDF SMILES Flexibase

62954054

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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)	2.92	8.03	-114.54	3	2	2	21	226.408	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	6.15	-31.85	2	2	1	20	225.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	6.88	-30.94	2	2	1	16	225.4	3	↓ MOL2 SDF SMILES Flexibase

62954110

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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)	3.25	8.49	-115.94	3	2	2	21	240.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	7.24	-32.9	2	2	1	16	239.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	6.69	-31.72	2	2	1	20	239.427	4	↓ MOL2 SDF SMILES Flexibase

62954111

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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)	3.25	8.5	-115.99	3	2	2	21	240.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	6.62	-31.83	2	2	1	20	239.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	7.35	-31.38	2	2	1	16	239.427	4	↓ MOL2 SDF SMILES Flexibase

69793362

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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)	2.58	7.74	-111.6	3	2	2	21	212.381	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	6.23	-32.51	2	2	1	20	211.373	2	↓ MOL2 SDF SMILES Flexibase

69793363

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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)	2.58	7.74	-111.59	3	2	2	21	212.381	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	6.23	-32.51	2	2	1	20	211.373	2	↓ MOL2 SDF SMILES Flexibase

66146949

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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)	2.26	7.33	-108.26	3	2	2	21	198.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	5.46	-29.63	2	2	1	20	197.346	2	↓ MOL2 SDF SMILES Flexibase

66146951

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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)	2.26	7.03	-108.16	3	2	2	21	198.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	5.17	-30.23	2	2	1	20	197.346	2	↓ MOL2 SDF SMILES Flexibase

66146952

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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)	2.26	7.03	-108.18	3	2	2	21	198.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	5.17	-30.24	2	2	1	20	197.346	2	↓ MOL2 SDF SMILES Flexibase

66146953

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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)	2.26	7.32	-108.35	3	2	2	21	198.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	5.52	-29.53	2	2	1	20	197.346	2	↓ MOL2 SDF SMILES Flexibase

66146974

Analogs

43913096
43913099
43913102
43913105

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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)	2.50	7.95	-110.33	3	2	2	21	212.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	6.06	-29.84	2	2	1	20	211.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	6.85	-30.44	2	2	1	16	211.373	2	↓ MOL2 SDF SMILES Flexibase

66146975

Analogs

43913096
43913099
43913102
43913105

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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)	2.50	7.65	-110.15	3	2	2	21	212.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	6.47	-31.68	2	2	1	16	211.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	5.76	-30.42	2	2	1	20	211.373	2	↓ MOL2 SDF SMILES Flexibase

66146977

Analogs

43913096
43913099
43913102
43913105

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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)	2.50	7.64	-110.3	3	2	2	21	212.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	6.57	-30.36	2	2	1	16	211.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	5.82	-30.38	2	2	1	20	211.373	2	↓ MOL2 SDF SMILES Flexibase

66146979

Analogs

43913096
43913099
43913102
43913105

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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)	2.50	7.95	-110.31	3	2	2	21	212.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	6.74	-31.75	2	2	1	16	211.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	6.06	-29.81	2	2	1	20	211.373	2	↓ MOL2 SDF SMILES Flexibase

66147438

Analogs

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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)	1.49	4.63	-113.55	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	3.43	-33.91	3	3	1	37	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	2.74	-33	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase

66147439

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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)	1.49	4.32	-112.89	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	3.13	-33.9	3	3	1	37	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	2.51	-33.08	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase

66147441

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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)	1.49	4.34	-113.43	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	3.24	-32.36	3	3	1	37	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	2.45	-33.57	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase

66147443

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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)	1.49	4.63	-113.58	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	3.54	-32.38	3	3	1	37	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	2.74	-32.99	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase

42447400

Analogs

42447402
42457838
42457840
44562012
44562013

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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)	2.86	7.91	-112.73	3	2	2	21	212.381	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	6.65	-32.07	2	2	1	16	211.373	3	↓ MOL2 SDF SMILES Flexibase

42447402

Analogs

42457838
42457840
44562012
44562013
53486096

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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)	2.86	7.89	-112.78	3	2	2	21	212.381	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	6.78	-30.61	2	2	1	16	211.373	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 318196
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 = 318196 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=318196&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": "318196"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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