ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

534

Analogs

4213949
5430638
6017787

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Popular Name: LS-139280 LS-139280

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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)	-0.30	-4.82	-18.31	2	6	0	82	262.265	1	↓ MOL2 SDF SMILES Flexibase

32070704

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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)	1.33	4.19	-23.4	3	7	0	104	365.389	5	↓ MOL2 SDF SMILES Flexibase

32070860

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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	1.21	-17.33	3	6	0	91	341.342	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.62	3.87	-16.13	3	6	0	87	341.342	4	↓ MOL2 SDF SMILES Flexibase

32071097

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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)	3.38	1.12	-13.86	3	6	0	91	388.221	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.19	3.77	-18.53	3	6	0	87	388.221	3	↓ MOL2 SDF SMILES Flexibase

32071503

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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)	2.73	2.8	-15.46	2	7	0	85	378.432	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.54	5.48	-17.39	2	7	0	82	378.432	3	↓ MOL2 SDF SMILES Flexibase

32071554

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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)	3.25	0.3	-15.6	3	7	0	100	373.796	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.07	2.98	-17.01	3	7	0	97	373.796	4	↓ MOL2 SDF SMILES Flexibase

53297931

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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)	5.11	10.8	-22.79	0	8	0	86	525.605	10	↓ MOL2 SDF SMILES Flexibase

53297934

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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)	5.11	10.83	-22.77	0	8	0	86	525.605	10	↓ MOL2 SDF SMILES Flexibase

53312698

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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)	4.83	12.48	-22.82	0	8	0	83	557.672	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.83	12.85	-57.33	1	8	1	84	558.68	10	↓ MOL2 SDF SMILES Flexibase

53314069

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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)	5.24	12.55	-21.45	0	7	0	73	527.646	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.24	12.92	-56.77	1	7	1	75	528.654	9	↓ MOL2 SDF SMILES Flexibase

26143935

Analogs

6483826

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	2700	0.43	Functional ≤ 10μM
Z80768-1-O	CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other	Other	200	0.52	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80768	Z80768	CH1 (Ovarian Carcinoma Cells)	200	0.52	Functional ≤ 10μM
Z80193	Z80193	L1210 (Lymphocytic Leukemia Cells)	2700	0.43	Functional ≤ 10μM

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)	0.36	2.1	-16.93	1	5	0	62	246.266	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.36	3.03	-62.09	0	5	-1	65	245.258	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.36	2.44	-51.94	2	5	1	64	247.274	1	↓ MOL2 SDF SMILES Flexibase

26145649

Analogs

6483826

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Popular Name: BLAHone BLAHone

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	1500	0.45	Functional ≤ 10μM
Z80768-1-O	CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other	Other	260	0.51	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80768	Z80768	CH1 (Ovarian Carcinoma Cells)	260	0.51	Functional ≤ 10μM
Z80193	Z80193	L1210 (Lymphocytic Leukemia Cells)	1500	0.45	Functional ≤ 10μM

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)	0.91	3.57	-14.32	0	5	0	51	244.25	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.91	3.93	-51.76	1	5	1	53	245.258	0	↓ MOL2 SDF SMILES Flexibase

49543387

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)	3.00	1.47	-15.09	3	6	0	91	355.419	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.82	4.15	-16.44	3	6	0	87	355.419	4	↓ MOL2 SDF SMILES Flexibase

49543594

Analogs

44891441
44893253

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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)	0.61	4.07	-19.53	3	7	0	100	338.367	4	↓ MOL2 SDF SMILES Flexibase

49543631

Analogs

44891441

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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	-1.26	-15.68	3	7	0	104	310.313	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.34	1.39	-17.15	3	7	0	100	310.313	3	↓ MOL2 SDF SMILES Flexibase

49543660

Analogs

44891441
44893253

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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)	1.40	3.98	-18.79	3	7	0	100	358.785	4	↓ MOL2 SDF SMILES Flexibase

49543687

Analogs

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Popular Name: methyl methyl

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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)	1.81	1.78	-19.69	3	8	0	117	381.388	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.62	4.44	-18.59	3	8	0	114	381.388	6	↓ MOL2 SDF SMILES Flexibase

49543695

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)	2.04	6.36	-12.28	1	4	0	49	264.284	0	↓ MOL2 SDF SMILES Flexibase

49543697

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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)	2.04	6.36	-12.3	1	4	0	49	264.284	0	↓ MOL2 SDF SMILES Flexibase

49543717

Analogs

44893253

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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)	0.16	2.05	-17.12	3	7	0	100	324.34	4	↓ MOL2 SDF SMILES Flexibase

49543722

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Popular Name: methyl methyl

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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)	2.58	3.78	-19.42	3	8	0	114	367.361	5	↓ MOL2 SDF SMILES Flexibase

49545664

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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)	3.98	2.3	-16.85	3	6	0	91	406.269	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.80	4.95	-18.18	3	6	0	87	406.269	5	↓ MOL2 SDF SMILES Flexibase

49546470

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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	3.85	-25.05	3	8	0	117	435.509	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.89	6.51	-23.3	3	8	0	113	435.509	7	↓ MOL2 SDF SMILES Flexibase

49547810

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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)	3.49	1.22	-12.43	3	6	0	91	406.211	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.31	3.87	-13.8	3	6	0	87	406.211	3	↓ MOL2 SDF SMILES Flexibase

49550993

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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	1.94	-22.31	3	8	0	117	399.476	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.74	4.59	-24.16	3	8	0	113	399.476	4	↓ MOL2 SDF SMILES Flexibase

49551037

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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)	3.03	2.96	-17.59	3	6	0	91	420.296	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.85	5.62	-16.6	3	6	0	87	420.296	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 356
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 = 356 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=356&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": "356"        

    });
</script>

ZINC 12

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