ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

22716226

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)	4.35	13.95	-54.29	2	7	0	65	479.576	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	14.34	-42.12	3	7	1	68	480.584	7	↓ MOL2 SDF SMILES Flexibase

22716230

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)	4.35	13.2	-56.22	2	7	0	65	479.576	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	13.62	-42.91	3	7	1	68	480.584	7	↓ MOL2 SDF SMILES Flexibase

22716234

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)	4.35	13.2	-56.63	2	7	0	65	479.576	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	13.63	-44.19	3	7	1	68	480.584	7	↓ MOL2 SDF SMILES Flexibase

22716238

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)	4.35	13.94	-57.72	2	7	0	65	479.576	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	14.33	-45.06	3	7	1	68	480.584	7	↓ MOL2 SDF SMILES Flexibase

2790967

Analogs

2790968
2790969
2790970
2791286
2791287

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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)	5.86	13.5	-48.13	1	6	-1	61	463.553	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.13	13.53	-11.23	2	6	0	63	464.561	6	↓ MOL2 SDF SMILES Flexibase

2790968

Analogs

2790969
2791287
2791288
2791289
2790967

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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)	5.86	12.78	-51.89	1	6	-1	61	463.553	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.13	12.81	-12.48	2	6	0	63	464.561	6	↓ MOL2 SDF SMILES Flexibase

2790969

Analogs

2790970
2791286
2791287
2791288
2791289

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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)	5.86	12.82	-52.06	1	6	-1	61	463.553	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.13	12.95	-12.47	2	6	0	63	464.561	6	↓ MOL2 SDF SMILES Flexibase

2790970

Analogs

2791287
2791288
2791289
2790967
2790969

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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)	5.86	13.55	-48.46	1	6	-1	61	463.553	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.13	13.68	-11.41	2	6	0	63	464.561	6	↓ MOL2 SDF SMILES Flexibase

2791286

Analogs

2791287
2791288
2791289
2790967
2790969

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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)	6.17	14.13	-48.87	1	6	-1	61	463.553	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.45	14.03	-11.33	2	6	0	63	464.561	7	↓ MOL2 SDF SMILES Flexibase

2791287

Analogs

2791288
2791289
2790967
2790969
2791286

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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)	6.17	13.41	-52.72	1	6	-1	61	463.553	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.45	13.31	-12.6	2	6	0	63	464.561	7	↓ MOL2 SDF SMILES Flexibase

2791288

Analogs

2791289
2790967
2790969
2791287
2791286

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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)	6.17	13.4	-52.81	1	6	-1	61	463.553	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.45	13.33	-12.65	2	6	0	63	464.561	7	↓ MOL2 SDF SMILES Flexibase

2791289

Analogs

2790967
2790969
2791287
2791288
2791286

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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)	6.17	14.13	-49.08	1	6	-1	61	463.553	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.45	14.06	-11.38	2	6	0	63	464.561	7	↓ MOL2 SDF SMILES Flexibase

2791695

Analogs

2791696
2791697
2791698
2791979
2791980

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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)	5.37	13.38	-50.45	1	7	-1	70	493.579	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.64	13.28	-13.02	2	7	0	73	494.587	9	↓ MOL2 SDF SMILES Flexibase

2791696

Analogs

2791697
2791698
2791979
2791980
2791981

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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)	5.37	12.67	-53.96	1	7	-1	70	493.579	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.64	12.57	-14.14	2	7	0	73	494.587	9	↓ MOL2 SDF SMILES Flexibase

2791697

Analogs

2791698
2791979
2791980
2791981
2791982

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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)	5.37	12.66	-54.22	1	7	-1	70	493.579	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.64	12.59	-14.09	2	7	0	73	494.587	9	↓ MOL2 SDF SMILES Flexibase

2791698

Analogs

2791979
2791980
2791981
2791982
2791695

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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)	5.37	13.39	-50.06	1	7	-1	70	493.579	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.64	13.32	-12.53	2	7	0	73	494.587	9	↓ MOL2 SDF SMILES Flexibase

2791957

Analogs

2791958
2791959
2791960

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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)	4.68	12.66	-50.56	1	7	-1	70	479.552	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	12.56	-13.17	2	7	0	73	480.56	8	↓ MOL2 SDF SMILES Flexibase

2791958

Analogs

2791959
2791960
2791957

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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)	4.68	11.93	-53.78	1	7	-1	70	479.552	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	11.84	-14.14	2	7	0	73	480.56	8	↓ MOL2 SDF SMILES Flexibase

2791959

Analogs

2791960
2791957
2791958

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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)	4.68	11.93	-54.01	1	7	-1	70	479.552	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	11.86	-14.19	2	7	0	73	480.56	8	↓ MOL2 SDF SMILES Flexibase

2791960

Analogs

2791957
2791959
2791958

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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)	4.68	12.66	-50.18	1	7	-1	70	479.552	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	12.59	-12.66	2	7	0	73	480.56	8	↓ MOL2 SDF SMILES Flexibase

2791979

Analogs

2791980
2791981
2791982
2791695
2791696

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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)	4.99	12.41	-50.2	1	7	-1	70	479.552	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	12.31	-13.08	2	7	0	73	480.56	8	↓ MOL2 SDF SMILES Flexibase

2791980

Analogs

2791981
2791982
2791695
2791696
2791697

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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)	4.99	11.66	-53.81	1	7	-1	70	479.552	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	11.55	-14.09	2	7	0	73	480.56	8	↓ MOL2 SDF SMILES Flexibase

2791981

Analogs

2791982
2791695
2791696
2791697
2791698

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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)	4.99	11.66	-53.99	1	7	-1	70	479.552	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	11.58	-14.14	2	7	0	73	480.56	8	↓ MOL2 SDF SMILES Flexibase

2791982

Analogs

2791695
2791696
2791697
2791698
2791979

Draw Identity 99% 90% 80% 70%

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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)	4.99	12.41	-49.9	1	7	-1	70	479.552	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	12.33	-12.57	2	7	0	73	480.56	8	↓ MOL2 SDF SMILES Flexibase

2792641

Analogs

2792642
2792643
2792644

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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)	4.53	11.97	-51.53	1	7	-1	70	485.943	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	11.87	-14.84	2	7	0	73	486.951	8	↓ MOL2 SDF SMILES Flexibase

2792642

Analogs

2792643
2792644
2792641

Draw Identity 99% 90% 80% 70%

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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)	4.53	11.26	-55.09	1	7	-1	70	485.943	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	11.16	-16.05	2	7	0	73	486.951	8	↓ MOL2 SDF SMILES Flexibase

2792643

Analogs

2792644
2792641
2792642

Draw Identity 99% 90% 80% 70%

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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)	4.53	11.25	-55.3	1	7	-1	70	485.943	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	11.18	-16.07	2	7	0	73	486.951	8	↓ MOL2 SDF SMILES Flexibase

2792644

Analogs

2792641
2792642
2792643

Draw Identity 99% 90% 80% 70%

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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)	4.53	11.98	-51.15	1	7	-1	70	485.943	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	11.91	-14.3	2	7	0	73	486.951	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 114034
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 = 114034 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=114034&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": "114034"        

    });
</script>

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