ZINC 12

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ZINC Item

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49378049

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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)	2.44	9.58	-20.08	0	6	0	47	378.476	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	11.8	-55.23	1	6	1	48	379.484	5	↓ MOL2 SDF SMILES Flexibase

49378739

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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)	2.48	8.25	-22.39	0	8	0	66	438.528	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	10.5	-51.87	1	8	1	67	439.536	7	↓ MOL2 SDF SMILES Flexibase

49379044

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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)	2.89	10.27	-19.93	0	6	0	47	392.503	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	12.48	-55.12	1	6	1	48	393.511	5	↓ MOL2 SDF SMILES Flexibase

49379804

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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)	2.93	8.92	-22	0	8	0	66	452.555	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	11.17	-55.4	1	8	1	67	453.563	7	↓ MOL2 SDF SMILES Flexibase

49380107

Analogs

4239737

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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	9.65	-19.52	0	6	0	47	396.466	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	11.87	-55.66	1	6	1	48	397.474	5	↓ MOL2 SDF SMILES Flexibase

49380782

Analogs

4219720

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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)	2.64	8.32	-21.91	0	8	0	66	456.518	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	10.56	-52.27	1	8	1	67	457.526	7	↓ MOL2 SDF SMILES Flexibase

49380986

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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)	2.55	9.93	-20.46	0	6	0	47	396.466	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	12.15	-55.62	1	6	1	48	397.474	5	↓ MOL2 SDF SMILES Flexibase

49381476

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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	8.6	-22.65	0	8	0	66	456.518	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	10.85	-52.19	1	8	1	67	457.526	7	↓ MOL2 SDF SMILES Flexibase

49381672

Analogs

4376757
6670881

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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)	3.09	10.1	-17.83	0	6	0	47	412.921	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	12.32	-54.25	1	6	1	48	413.929	5	↓ MOL2 SDF SMILES Flexibase

49382144

Analogs

33794498

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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	8.77	-20.07	0	8	0	66	472.973	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	11.02	-50.75	1	8	1	67	473.981	7	↓ MOL2 SDF SMILES Flexibase

49382336

Analogs

16646469
16646470
16646473

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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)	3.12	10.1	-19.06	0	6	0	47	412.921	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	12.32	-55.02	1	6	1	48	413.929	5	↓ MOL2 SDF SMILES Flexibase

49382826

Analogs

33768862
16646471
16646475

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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)	3.16	8.77	-21.36	0	8	0	66	472.973	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	11.02	-51.66	1	8	1	67	473.981	7	↓ MOL2 SDF SMILES Flexibase

49383006

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)	2.69	9.7	-18.03	0	6	0	47	414.456	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	11.92	-55.66	1	6	1	48	415.464	5	↓ MOL2 SDF SMILES Flexibase

49383545

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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)	2.73	8.37	-20.23	0	8	0	66	474.508	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	10.62	-52.22	1	8	1	67	475.516	7	↓ MOL2 SDF SMILES Flexibase

49383844

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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)	2.49	8.89	-20.29	0	7	0	56	408.502	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	11.09	-56.12	1	7	1	58	409.51	6	↓ MOL2 SDF SMILES Flexibase

49384606

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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)	2.54	7.54	-22.32	0	9	0	75	468.554	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	9.78	-56.12	1	9	1	76	469.562	8	↓ MOL2 SDF SMILES Flexibase

49384899

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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)	2.45	9.21	-21.5	0	7	0	56	408.502	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	11.43	-59.63	1	7	1	58	409.51	6	↓ MOL2 SDF SMILES Flexibase

49385628

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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)	2.49	7.89	-23.63	0	9	0	75	468.554	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	10.14	-52.74	1	9	1	76	469.562	8	↓ MOL2 SDF SMILES Flexibase

49385927

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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)	2.87	9.78	-20.2	0	7	0	56	422.529	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	12.01	-59.43	1	7	1	58	423.537	7	↓ MOL2 SDF SMILES Flexibase

49386684

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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)	2.91	8.46	-22.19	0	9	0	75	482.581	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	10.71	-55.95	1	9	1	76	483.589	9	↓ MOL2 SDF SMILES Flexibase

49386984

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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)	2.08	8.77	-22.14	0	8	0	66	438.528	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	10.99	-61.99	1	8	1	67	439.536	7	↓ MOL2 SDF SMILES Flexibase

49387833

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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)	2.13	7.45	-24.37	0	10	0	84	498.58	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	9.7	-55.1	1	10	1	85	499.588	9	↓ MOL2 SDF SMILES Flexibase

49391356

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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)	2.48	8.53	-23.45	0	8	0	66	438.528	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	10.74	-57.82	1	8	1	67	439.536	7	↓ MOL2 SDF SMILES Flexibase

49403263

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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)	2.52	7.2	-25.66	0	10	0	84	498.58	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	9.43	-54.31	1	10	1	85	499.588	9	↓ MOL2 SDF SMILES Flexibase

49403546

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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)	3.95	11.51	-19.61	0	6	0	47	420.557	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	13.72	-54.75	1	6	1	48	421.565	6	↓ MOL2 SDF SMILES Flexibase

49404244

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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)	3.99	10.16	-21.63	0	8	0	66	480.609	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.99	12.41	-54.95	1	8	1	67	481.617	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 558321
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 = 558321 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=558321&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": "558321"        

    });
</script>

ZINC 12

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