ZINC 12

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68894653

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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)	1.12	6.95	-32.55	1	2	1	22	168.26	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	4.78	-5.57	0	2	0	20	167.252	3	↓ MOL2 SDF SMILES Flexibase

68894656

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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)	1.12	6.83	-32.46	1	2	1	22	168.26	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	4.8	-5.62	0	2	0	20	167.252	3	↓ MOL2 SDF SMILES Flexibase

68894659

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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)	1.65	7.17	-32.23	1	2	1	22	182.287	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	4.94	-5.47	0	2	0	20	181.279	4	↓ MOL2 SDF SMILES Flexibase

68894661

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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)	1.65	7.18	-32.26	1	2	1	22	182.287	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	4.95	-5.5	0	2	0	20	181.279	4	↓ MOL2 SDF SMILES Flexibase

68894716

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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)	1.26	6.89	-34.66	1	2	1	22	168.26	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	4.5	-5.58	0	2	0	20	167.252	3	↓ MOL2 SDF SMILES Flexibase

68894718

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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)	1.26	6.91	-34.57	1	2	1	22	168.26	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	4.51	-5.74	0	2	0	20	167.252	3	↓ MOL2 SDF SMILES Flexibase

68895702

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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)	0.06	3.08	-37.11	3	4	1	65	197.258	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.06	0.96	-13.56	2	4	0	63	196.25	4	↓ MOL2 SDF SMILES Flexibase

68895706

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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)	0.06	2.56	-33.42	3	4	1	65	197.258	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.06	0.43	-8.57	2	4	0	63	196.25	4	↓ MOL2 SDF SMILES Flexibase

68896597

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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)	-0.12	4.59	-36.84	2	4	1	51	211.285	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	2.46	-13.86	1	4	0	49	210.277	4	↓ MOL2 SDF SMILES Flexibase

68896602

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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)	-0.12	4.57	-39.77	2	4	1	51	211.285	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	2.76	-15.99	1	4	0	49	210.277	4	↓ MOL2 SDF SMILES Flexibase

68896829

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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)	-0.31	1.92	-48.67	3	3	1	48	183.275	4	↓ MOL2 SDF SMILES Flexibase

68896833

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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)	-0.31	1.85	-46.89	3	3	1	48	183.275	4	↓ MOL2 SDF SMILES Flexibase

68896925

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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)	0.68	5.02	-36.5	2	3	1	42	212.313	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	2.84	-7.41	1	3	0	41	211.305	6	↓ MOL2 SDF SMILES Flexibase

68896931

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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)	0.68	4.89	-33.47	2	3	1	42	212.313	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	2.79	-7.11	1	3	0	41	211.305	6	↓ MOL2 SDF SMILES Flexibase

68896999

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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)	0.80	5.19	-44.38	1	3	1	25	211.329	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	5.11	-32.8	1	3	1	25	211.329	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	3.22	-5.36	0	3	0	24	210.321	5	↓ MOL2 SDF SMILES Flexibase

68897000

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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)	0.80	6.6	-35.77	1	3	1	25	211.329	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	6.19	-30.86	1	3	1	25	211.329	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	3.8	-6.02	0	3	0	24	210.321	5	↓ MOL2 SDF SMILES Flexibase

68897005

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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)	-0.13	2.94	-35.97	2	3	1	42	170.232	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.13	0.46	-8.47	1	3	0	41	169.224	3	↓ MOL2 SDF SMILES Flexibase

68897008

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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)	-0.13	2.96	-36.23	2	3	1	42	170.232	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.13	0.56	-8.08	1	3	0	41	169.224	3	↓ MOL2 SDF SMILES Flexibase

68897257

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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)	0.53	5.04	-39.34	1	3	1	25	197.302	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	2.63	-5.51	0	3	0	24	196.294	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	4.92	-34.94	1	3	1	25	197.302	4	↓ MOL2 SDF SMILES Flexibase

68897260

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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)	0.53	5.06	-38.6	1	3	1	25	197.302	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	4.94	-35.61	1	3	1	25	197.302	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	2.66	-6.08	0	3	0	24	196.294	4	↓ MOL2 SDF SMILES Flexibase

68897269

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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)	1.28	6.07	-34.73	1	3	1	25	225.356	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	3.94	-5.1	0	3	0	24	224.348	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	8.45	-106.71	2	3	2	26	226.364	6	↓ MOL2 SDF SMILES Flexibase

68897273

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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)	1.28	6.07	-36.83	1	3	1	25	225.356	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	3.89	-5.26	0	3	0	24	224.348	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	8.45	-107.28	2	3	2	26	226.364	6	↓ MOL2 SDF SMILES Flexibase

68897340

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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)	1.59	7.04	-30.52	1	2	1	22	182.287	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	5.1	-5.62	0	2	0	20	181.279	3	↓ MOL2 SDF SMILES Flexibase

69074682

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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)	0.14	3.24	-34.7	2	3	1	42	184.259	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	1.49	-7.45	1	3	0	41	183.251	4	↓ MOL2 SDF SMILES Flexibase

69074686

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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)	0.14	3.73	-33.92	2	3	1	42	184.259	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	1.58	-8.91	1	3	0	41	183.251	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 243880
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 = 243880 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=243880&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": "243880"        

    });
</script>

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