ZINC 12

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ZINC Item

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13682898

Analogs

13733512
21800031
21800040
21800045
21800049

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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)	2.16	6.1	-26.63	1	7	0	69	366.421	5	↓ MOL2 SDF SMILES Flexibase

13683386

Analogs

13733512
21800031
21800036
21800040
21800045

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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	6.8	-25.44	1	6	0	59	336.395	4	↓ MOL2 SDF SMILES Flexibase

13683653

Analogs

21800001
21800151

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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)	3.89	9.32	-22.36	1	5	0	50	382.895	4	↓ MOL2 SDF SMILES Flexibase

13683718

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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)	2.63	7.28	-15.45	1	7	0	72	399.454	4	↓ MOL2 SDF SMILES Flexibase

13684782

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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)	3.51	7.43	-11.28	2	5	0	56	336.439	5	↓ MOL2 SDF SMILES Flexibase

13684973

Analogs

13725389
21800077

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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	5.14	-19.1	1	6	0	63	310.357	3	↓ MOL2 SDF SMILES Flexibase

52580713

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)	3.97	10.19	-18.03	1	8	0	96	419.485	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	10.63	-42.53	2	8	1	97	420.493	4	↓ MOL2 SDF SMILES Flexibase

66442676

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)	0.99	3.93	-23.97	3	4	1	48	231.323	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	3.51	-9.3	2	4	0	47	230.315	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.99	5.67	-42.99	3	4	1	48	231.323	1	↓ MOL2 SDF SMILES Flexibase

66442677

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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)	1.44	5.09	-24.33	3	4	1	48	245.35	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	6.61	-45.89	3	4	1	48	245.35	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	4.67	-9.36	2	4	0	47	244.342	2	↓ MOL2 SDF SMILES Flexibase

66442679

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)	0.30	2.45	-25.74	3	5	1	58	247.322	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	2.02	-11.29	2	5	0	56	246.314	3	↓ MOL2 SDF SMILES Flexibase

55538303

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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	10.53	-19.22	1	5	0	50	416.912	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.21	10.97	-32.8	2	5	1	51	417.92	4	↓ MOL2 SDF SMILES Flexibase

55539466

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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)	2.60	8.71	-12.35	0	6	0	67	308.341	3	↓ MOL2 SDF SMILES Flexibase

55539468

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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)	3.49	10.73	-21.45	1	8	0	96	427.464	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.49	11.16	-38.27	2	8	1	97	428.472	5	↓ MOL2 SDF SMILES Flexibase

55545128

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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)	2.70	7.7	-13.8	1	5	0	50	334.423	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	8.15	-32.84	2	5	1	51	335.431	4	↓ MOL2 SDF SMILES Flexibase

55545135

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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	8.47	-13.5	1	5	0	50	348.45	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	8.91	-32.73	2	5	1	51	349.458	5	↓ MOL2 SDF SMILES Flexibase

55549707

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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)	4.09	10.9	-17.63	1	5	0	50	396.494	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	11.32	-31.66	2	5	1	51	397.502	4	↓ MOL2 SDF SMILES Flexibase

55549709

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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)	4.09	10.97	-19.82	1	5	0	50	396.494	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	11.39	-30.72	2	5	1	51	397.502	4	↓ MOL2 SDF SMILES Flexibase

55549741

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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)	5.34	12.67	-33.03	2	6	1	60	435.555	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.34	12.99	-35.05	2	6	1	60	435.555	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.34	13.11	-71.8	3	6	2	61	436.563	4	↓ MOL2 SDF SMILES Flexibase

55549743

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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)	5.34	12.8	-34.41	2	6	1	60	435.555	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.34	13.12	-32.63	2	6	1	60	435.555	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.34	13.24	-69.87	3	6	2	61	436.563	4	↓ MOL2 SDF SMILES Flexibase

55551703

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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)	4.06	11.38	-21.41	1	6	0	59	426.52	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.06	11.81	-35.43	2	6	1	61	427.528	6	↓ MOL2 SDF SMILES Flexibase

55551706

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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)	4.06	11.43	-23.62	1	6	0	59	426.52	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.06	11.86	-34.58	2	6	1	61	427.528	6	↓ MOL2 SDF SMILES Flexibase

55551759

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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	11.58	-24.73	1	8	0	96	441.491	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.03	12.01	-40.86	2	8	1	97	442.499	5	↓ MOL2 SDF SMILES Flexibase

55551760

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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	11.65	-27.16	1	8	0	96	441.491	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.03	12.09	-40.05	2	8	1	97	442.499	5	↓ MOL2 SDF SMILES Flexibase

55551762

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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)	3.35	8.91	-16.43	1	6	0	63	386.455	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	9.34	-31.25	2	6	1	65	387.463	4	↓ MOL2 SDF SMILES Flexibase

55551764

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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)	3.35	8.98	-18.43	1	6	0	63	386.455	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	9.41	-30.15	2	6	1	65	387.463	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 225701
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 = 225701 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=225701&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": "225701"        

    });
</script>

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