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ZINC Item

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36964356

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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)	0.40	1.09	-9.82	3	5	0	77	207.233	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.40	1.22	-26.82	4	5	1	78	208.241	3	↓ MOL2 SDF SMILES Flexibase

54433678

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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)	1.77	5.79	-94.76	4	5	2	63	301.188	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	3.18	-6.57	2	5	0	60	299.172	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	5.66	-43.92	3	5	1	61	300.18	4	↓ MOL2 SDF SMILES Flexibase

54433700

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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)	0.84	5.07	-91.92	4	5	2	63	222.292	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	2.46	-8.99	2	5	0	60	220.276	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	4.92	-44.14	3	5	1	61	221.284	4	↓ MOL2 SDF SMILES Flexibase

59816167

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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	6.49	-12.78	0	5	0	51	261.325	3	↓ MOL2 SDF SMILES Flexibase

59816171

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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)	1.35	6.04	-8.64	0	5	0	51	261.325	4	↓ MOL2 SDF SMILES Flexibase

59816176

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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)	1.35	6.19	-11.58	0	5	0	51	261.325	4	↓ MOL2 SDF SMILES Flexibase

59816181

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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)	2.49	7.68	-19.37	0	5	0	51	289.379	5	↓ MOL2 SDF SMILES Flexibase

59816189

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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)	1.91	6.82	-8.54	0	5	0	51	275.352	5	↓ MOL2 SDF SMILES Flexibase

59816194

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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)	1.91	6.97	-11.43	0	5	0	51	275.352	5	↓ MOL2 SDF SMILES Flexibase

59816199

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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)	0.85	5.44	-9.57	0	5	0	51	247.298	3	↓ MOL2 SDF SMILES Flexibase

59816204

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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)	0.85	5.45	-9.5	0	5	0	51	247.298	3	↓ MOL2 SDF SMILES Flexibase

59816211

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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	4.47	-19.66	1	5	0	60	247.298	3	↓ MOL2 SDF SMILES Flexibase

40447802

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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)	0.19	-0.6	-10.15	3	5	0	85	177.163	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.19	-0.54	-11.64	3	5	0	85	177.163	2	↓ MOL2 SDF SMILES Flexibase

37114483

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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)	1.11	1	-7.77	3	5	0	77	272.102	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	1.13	-29.02	4	5	1	78	273.11	3	↓ MOL2 SDF SMILES Flexibase

37184026

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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)	0.47	1.48	-41.52	4	4	1	69	178.215	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.47	1.63	-45.02	4	4	1	69	178.215	2	↓ MOL2 SDF SMILES Flexibase

37184391

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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)	1.72	5.13	-39.98	3	4	1	58	220.296	5	↓ MOL2 SDF SMILES Flexibase

37186284

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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)	1.52	4.9	-37.42	3	4	1	58	220.296	4	↓ MOL2 SDF SMILES Flexibase

37186403

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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)	0.83	3.51	-38.97	3	5	1	68	236.295	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	2.04	-7.02	2	5	0	63	235.287	6	↓ MOL2 SDF SMILES Flexibase

37187018

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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)	2.59	6.32	-37.81	3	4	1	58	248.35	6	↓ MOL2 SDF SMILES Flexibase

37188864

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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)	2.79	6.69	-41.09	3	4	1	58	248.35	7	↓ MOL2 SDF SMILES Flexibase

49240979

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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)	2.82	6.79	-41.61	3	4	1	58	262.377	6	↓ MOL2 SDF SMILES Flexibase

37199868

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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	6.41	-41.15	3	4	1	58	248.35	6	↓ MOL2 SDF SMILES Flexibase

37232460

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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)	1.10	4.2	-43.13	3	5	1	68	250.322	7	↓ MOL2 SDF SMILES Flexibase

37232623

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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)	3.29	7.47	-41.3	3	4	1	58	262.377	8	↓ MOL2 SDF SMILES Flexibase

49357733

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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)	-1.04	4.99	-37.07	3	6	0	99	249.27	5	↓ MOL2 SDF SMILES Flexibase

49357737

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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)	-1.04	4.99	-38.02	3	6	0	99	249.27	5	↓ MOL2 SDF SMILES Flexibase

37291350

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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	5.44	-7.19	2	4	0	57	284.157	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	5.59	-27.45	3	4	1	58	285.165	3	↓ MOL2 SDF SMILES Flexibase

37291353

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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)	1.93	5.17	-8.93	2	4	0	57	205.261	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	5.29	-25.68	3	4	1	58	206.269	3	↓ MOL2 SDF SMILES Flexibase

37295034

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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)	1.20	4.86	-10.63	2	5	0	81	281.113	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	4.98	-38.89	3	5	1	82	282.121	3	↓ MOL2 SDF SMILES Flexibase

37295040

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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)	0.27	4.12	-12.12	2	5	0	81	202.217	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.27	4.25	-36.57	3	5	1	82	203.225	3	↓ MOL2 SDF SMILES Flexibase

37295083

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40926727

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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	5.57	-7.32	2	4	0	57	284.157	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	5.68	-25.46	3	4	1	58	285.165	2	↓ MOL2 SDF SMILES Flexibase

42439613

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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)	2.57	6.67	-8.99	0	4	0	48	232.283	5	↓ MOL2 SDF SMILES Flexibase

42439615

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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)	2.79	7.48	-8.81	0	4	0	48	246.31	5	↓ MOL2 SDF SMILES Flexibase

42439639

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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)	2.36	8.1	-54.59	0	5	-1	71	247.274	5	↓ MOL2 SDF SMILES Flexibase

42439732

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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)	2.46	5.68	-8.9	2	4	0	57	219.288	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	5.79	-26.27	3	4	1	58	220.296	4	↓ MOL2 SDF SMILES Flexibase

42439738

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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)	3.39	6.4	-7.08	2	4	0	57	298.184	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	6.52	-28.25	3	4	1	58	299.192	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 123916
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 = 123916 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=123916&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": "123916"        

    });
</script>

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