ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

20119934

Analogs

40052093
40052094
40053642
40053643
40077854

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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	9.28	-79.69	1	7	0	87	410.47	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	8.46	-55.86	2	7	1	84	411.478	10	↓ MOL2 SDF SMILES Flexibase

20119936

Analogs

40048111
40048112
40048896
40052093
40052094

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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	9.18	-73.69	1	7	0	87	410.47	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	8.37	-49.07	2	7	1	84	411.478	10	↓ MOL2 SDF SMILES Flexibase

13127719

Analogs

13127721
25183051
25183059
39847673
39847674

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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)	2.74	8.91	-71.3	1	7	0	87	412.486	10	↓ MOL2 SDF SMILES Flexibase

13127721

Analogs

25183051
25183059
40047961
40047962
40048111

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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)	2.74	8.93	-76.19	1	7	0	87	412.486	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	8.55	-49.69	2	7	1	84	413.494	9	↓ MOL2 SDF SMILES Flexibase

13127834

Analogs

17180451
19956660
19956665
40079333
40079334

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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)	2.46	8.35	-69.16	1	7	0	87	398.459	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	7.61	-46.9	2	7	1	84	399.467	8	↓ MOL2 SDF SMILES Flexibase

41540193

Analogs

41540197
40099850
40099851
40100011
40110162

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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)	1.78	4.68	-58.34	0	6	-1	83	330.291	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	3.93	-17.38	1	6	0	80	331.299	4	↓ MOL2 SDF SMILES Flexibase

41540197

Analogs

40099850
40099851
40100011
40110162
40110163

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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)	1.78	4.62	-58.41	0	6	-1	83	330.291	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	3.88	-17.35	1	6	0	80	331.299	4	↓ MOL2 SDF SMILES Flexibase

41540201

Analogs

41540205
40055361
40055360
40053812
40053813

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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)	2.01	5.48	-59.39	0	6	-1	83	344.318	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	4.73	-17.75	1	6	0	80	345.326	4	↓ MOL2 SDF SMILES Flexibase

41540205

Analogs

40055361
40055360
40053812
40053813
40099858

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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)	2.01	5.43	-59.27	0	6	-1	83	344.318	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	4.68	-17.51	1	6	0	80	345.326	4	↓ MOL2 SDF SMILES Flexibase

41540505

Analogs

41540509
39848011
39848012
39848071
39848072

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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)	2.07	6.52	-65.08	0	6	-1	83	326.328	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	5.78	-16.84	1	6	0	80	327.336	4	↓ MOL2 SDF SMILES Flexibase

41540509

Analogs

39848011
39848012
39848071
39848072
39848141

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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)	2.07	6.5	-64.91	0	6	-1	83	326.328	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	5.76	-16.68	1	6	0	80	327.336	4	↓ MOL2 SDF SMILES Flexibase

41540513

Analogs

41540517
39848013
39848014
39848073
39848074

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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)	2.29	7.34	-66.18	0	6	-1	83	340.355	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	6.6	-17.19	1	6	0	80	341.363	4	↓ MOL2 SDF SMILES Flexibase

41540517

Analogs

39848013
39848014
39848073
39848074
39848143

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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)	2.29	7.33	-66.01	0	6	-1	83	340.355	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	6.59	-16.97	1	6	0	80	341.363	4	↓ MOL2 SDF SMILES Flexibase

41540820

Analogs

41540825

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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)	1.78	5.94	-62.21	0	6	-1	83	330.291	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	5.19	-15.47	1	6	0	80	331.299	4	↓ MOL2 SDF SMILES Flexibase

41540825

Analogs

41540820

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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)	1.78	5.92	-62.06	0	6	-1	83	330.291	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	5.17	-15.4	1	6	0	80	331.299	4	↓ MOL2 SDF SMILES Flexibase

41540829

Analogs

41540833

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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)	2.01	6.75	-63.33	0	6	-1	83	344.318	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	5.99	-15.97	1	6	0	80	345.326	4	↓ MOL2 SDF SMILES Flexibase

41540833

Analogs

41540829

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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)	2.01	6.69	-63.05	0	6	-1	83	344.318	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	5.93	-15.68	1	6	0	80	345.326	4	↓ MOL2 SDF SMILES Flexibase

41541102

Analogs

41541105
6423956
6423983

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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)	1.80	5.36	-55.17	0	5	-1	74	300.265	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	4.61	-13.39	1	5	0	71	301.273	3	↓ MOL2 SDF SMILES Flexibase

41541105

Analogs

6554120
6554145

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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)	1.80	5.34	-55.23	0	5	-1	74	300.265	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	4.59	-13.31	1	5	0	71	301.273	3	↓ MOL2 SDF SMILES Flexibase

41541108

Analogs

41541112
6420824
6420836

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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)	2.02	6.17	-56.3	0	5	-1	74	314.292	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	5.41	-13.74	1	5	0	71	315.3	3	↓ MOL2 SDF SMILES Flexibase

41541112

Analogs

6420824
6420836

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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)	2.02	6.13	-56.11	0	5	-1	74	314.292	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	5.38	-13.49	1	5	0	71	315.3	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23114
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 = 23114 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23114&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": "23114"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results