ZINC 12

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ZINC Item

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41585079

Analogs

41585686

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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)	4.80	11.15	-47.32	2	5	1	58	433.553	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.80	9.71	-42.64	0	5	-1	60	431.537	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.80	11.91	-29.1	1	5	0	61	432.545	4	↓ MOL2 SDF SMILES Flexibase

41585113

Analogs

41585713

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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)	5.17	11.77	-47.22	2	5	1	58	447.58	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.17	9.55	-8.88	1	5	0	57	446.572	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.17	10.31	-43.01	0	5	-1	60	445.564	4	↓ MOL2 SDF SMILES Flexibase

41585132

Analogs

41585729

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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)	4.42	8.57	-9.47	1	5	0	57	418.518	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.42	9.15	-42.08	0	5	-1	60	417.51	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.42	10.81	-47.59	2	5	1	58	419.526	4	↓ MOL2 SDF SMILES Flexibase

41585167

Analogs

41585760

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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)	4.80	9.17	-9.62	1	5	0	57	432.545	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.80	9.77	-42.54	0	5	-1	60	431.537	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.80	11.43	-47.5	2	5	1	58	433.553	4	↓ MOL2 SDF SMILES Flexibase

41585246

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)	5.45	9.46	-9.35	1	5	0	57	466.99	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.45	12.42	-30.94	1	5	0	61	466.99	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.45	11.66	-50.2	2	5	1	58	467.998	4	↓ MOL2 SDF SMILES Flexibase

41585271

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)	5.83	10.33	-9.52	1	5	0	57	481.017	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.83	13.15	-30.57	1	5	0	61	481.017	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.83	12.59	-49.42	2	5	1	58	482.025	4	↓ MOL2 SDF SMILES Flexibase

41585287

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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)	5.07	9.07	-9.77	1	5	0	57	452.963	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.07	9.66	-40.12	0	5	-1	60	451.955	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.07	11.32	-49.68	2	5	1	58	453.971	4	↓ MOL2 SDF SMILES Flexibase

41585315

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)	5.45	9.68	-9.74	1	5	0	57	466.99	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.45	10.28	-42.81	0	5	-1	60	465.982	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.45	11.94	-49.77	2	5	1	58	467.998	4	↓ MOL2 SDF SMILES Flexibase

41585379

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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)	4.91	11.98	-41.78	2	5	1	58	451.543	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.91	10.32	-47.46	0	5	-1	60	449.527	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.91	12.54	-29.92	1	5	0	61	450.535	4	↓ MOL2 SDF SMILES Flexibase

41585410

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)	5.29	12.59	-41.61	2	5	1	58	465.57	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.29	13.15	-29.86	1	5	0	61	464.562	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.29	10.33	-9.52	1	5	0	57	464.562	4	↓ MOL2 SDF SMILES Flexibase

41585427

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)	4.53	9.07	-10.87	1	5	0	57	436.508	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.53	9.66	-43.37	0	5	-1	60	435.5	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.53	11.31	-47.22	2	5	1	58	437.516	4	↓ MOL2 SDF SMILES Flexibase

41585461

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)	4.91	9.68	-9.72	1	5	0	57	450.535	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.91	10.28	-47.04	0	5	-1	60	449.527	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.91	11.94	-42.07	2	5	1	58	451.543	4	↓ MOL2 SDF SMILES Flexibase

41585533

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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)	4.96	11.54	-51.79	2	5	1	58	451.543	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.96	12.1	-33.3	1	5	0	61	450.535	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.96	9.28	-10.42	1	5	0	57	450.535	4	↓ MOL2 SDF SMILES Flexibase

41585564

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)	5.34	12.15	-51.69	2	5	1	58	465.57	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.34	12.71	-33.29	1	5	0	61	464.562	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.34	9.88	-10.51	1	5	0	57	464.562	4	↓ MOL2 SDF SMILES Flexibase

41585581

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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)	4.58	8.36	-9.83	1	5	0	57	436.508	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.58	9.11	-40.75	0	5	-1	60	435.5	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.58	10.57	-52.19	2	5	1	58	437.516	4	↓ MOL2 SDF SMILES Flexibase

41585615

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)	4.96	9.23	-10.67	1	5	0	57	450.535	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.96	9.83	-41.32	0	5	-1	60	449.527	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.96	11.5	-52.12	2	5	1	58	451.543	4	↓ MOL2 SDF SMILES Flexibase

41585686

Analogs

41585079

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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)	4.85	10.44	-49.68	2	6	1	67	463.579	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.85	11.21	-31.06	1	6	0	70	462.571	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.85	8.22	-10.17	1	6	0	66	462.571	5	↓ MOL2 SDF SMILES Flexibase

41585713

Analogs

41585113

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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)	5.23	11.37	-49.74	2	6	1	67	477.606	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.23	9.71	-44.28	0	6	-1	69	475.59	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.23	11.93	-33.04	1	6	0	70	476.598	5	↓ MOL2 SDF SMILES Flexibase

41585729

Analogs

41585132

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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)	4.47	7.59	-10.28	1	6	0	66	448.544	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.47	10.58	-31.34	1	6	0	70	448.544	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.47	9.81	-50.07	2	6	1	67	449.552	5	↓ MOL2 SDF SMILES Flexibase

41585760

Analogs

41585167

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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)	4.85	8.18	-10.44	1	6	0	66	462.571	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.85	11.17	-31.34	1	6	0	70	462.571	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.85	10.4	-49.92	2	6	1	67	463.579	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 550043
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 = 550043 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=550043&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": "550043"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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