ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

9421885

Analogs

39225938
39225939
39225942
39227770

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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)	0.70	-1.95	-20.06	1	8	0	97	423.469	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.70	-1.84	-54.5	2	8	1	99	424.477	5	↓ MOL2 SDF SMILES Flexibase

19454609

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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)	2.61	9.01	-61.07	2	8	1	87	413.498	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	6.79	-19.22	1	8	0	86	412.49	5	↓ MOL2 SDF SMILES Flexibase

36142469

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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)	1.14	5.11	-42.35	3	4	1	57	247.318	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	2.73	-6.63	2	4	0	56	246.31	0	↓ MOL2 SDF SMILES Flexibase

22719876

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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)	2.92	10.73	-19.45	0	6	0	67	418.493	2	↓ MOL2 SDF SMILES Flexibase

22719880

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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)	2.92	10.76	-15.76	0	6	0	67	418.493	2	↓ MOL2 SDF SMILES Flexibase

22719883

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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	10.12	-22.05	0	6	0	67	422.456	2	↓ MOL2 SDF SMILES Flexibase

22719886

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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	10.15	-14.81	0	6	0	67	422.456	2	↓ MOL2 SDF SMILES Flexibase

22719901

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)	3.06	8.8	-20.01	1	8	0	88	449.507	3	↓ MOL2 SDF SMILES Flexibase

22719904

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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)	3.06	8.82	-20.54	1	8	0	88	449.507	3	↓ MOL2 SDF SMILES Flexibase

13681906

Analogs

39227504
8990846

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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)	1.99	8.86	-18.42	1	7	0	85	422.481	5	↓ MOL2 SDF SMILES Flexibase

13683056

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)	1.53	9.59	-51.47	1	9	1	94	479.557	4	↓ MOL2 SDF SMILES Flexibase

13683123

Analogs

39226911
39226912
39226959
39226967

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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)	2.35	8.02	-22.25	1	8	0	94	438.48	5	↓ MOL2 SDF SMILES Flexibase

13683460

Analogs

39226585
39226590

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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	6.7	-20.17	0	8	0	85	402.447	3	↓ MOL2 SDF SMILES Flexibase

13683645

Analogs

13736246
39225958
39225963
39226585
39226590

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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)	1.24	8.28	-19.24	0	7	0	76	386.448	3	↓ MOL2 SDF SMILES Flexibase

13683661

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)	0.02	3.76	-26.58	1	9	0	119	448.497	4	↓ MOL2 SDF SMILES Flexibase

13683665

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)	0.02	3.73	-28.78	1	9	0	119	448.497	4	↓ MOL2 SDF SMILES Flexibase

13683972

Analogs

39226813
39226814
39226815
39226816
39226817

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Popular Name: ethyl ethyl

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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)	1.85	10.6	-24.38	0	9	0	102	472.538	6	↓ MOL2 SDF SMILES Flexibase

66054930

Analogs

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Popular Name: tert-butyl tert-butyl

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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)	3.27	8.17	-7.96	0	5	0	56	335.375	2	↓ MOL2 SDF SMILES Flexibase

41195265

Analogs

39225940
39226023
39226483
39226524
39226525

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Popular Name: tert-butyl tert-butyl

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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)	4.39	9.15	-7.64	0	5	0	56	386.275	2	↓ MOL2 SDF SMILES Flexibase

41195268

Analogs

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Popular Name: tert-butyl tert-butyl

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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)	2.95	7.74	-10.53	0	7	0	74	377.437	4	↓ MOL2 SDF SMILES Flexibase

41195271

Analogs

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Popular Name: tert-butyl tert-butyl

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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)	3.93	9.43	-9.04	0	5	0	56	345.439	2	↓ MOL2 SDF SMILES Flexibase

41195276

Analogs

39226023
39226051

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Popular Name: QA-0292 QA-0292

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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)	3.78	8.58	-9.77	0	5	0	56	351.83	2	↓ MOL2 SDF SMILES Flexibase

41195291

Analogs

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Popular Name: tert-butyl tert-butyl

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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)	3.14	7.93	-12.83	0	7	0	74	377.437	4	↓ MOL2 SDF SMILES Flexibase

49067414

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACACA-1-E	Acetyl-CoA Carboxylase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	634	0.31	Binding ≤ 10μM
ACACB-1-E	Acetyl-CoA Carboxylase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	641	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACACA_RAT	P11497	Acetyl-CoA Carboxylase 1, Rat	634	0.31	Binding ≤ 1μM
ACACB_HUMAN	O00763	Acetyl-CoA Carboxylase 2, Human	641	0.31	Binding ≤ 1μM
ACACA_RAT	P11497	Acetyl-CoA Carboxylase 1, Rat	634	0.31	Binding ≤ 10μM
ACACB_HUMAN	O00763	Acetyl-CoA Carboxylase 2, Human	641	0.31	Binding ≤ 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)	2.72	8.36	-16.67	1	6	0	75	375.428	1	↓ MOL2 SDF SMILES Flexibase

49067416

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACACA-1-E	Acetyl-CoA Carboxylase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	850	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACACA_RAT	P11497	Acetyl-CoA Carboxylase 1, Rat	850	0.30	Binding ≤ 1μM
ACACA_RAT	P11497	Acetyl-CoA Carboxylase 1, Rat	850	0.30	Binding ≤ 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)	2.72	8.36	-16.46	1	6	0	75	375.428	1	↓ MOL2 SDF SMILES Flexibase

38733653

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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)	2.35	8.66	-47.91	1	5	1	53	339.415	3	↓ MOL2 SDF SMILES Flexibase

38733676

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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)	1.85	8.44	-61.23	1	5	1	64	315.393	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	6.21	-14.4	0	5	0	63	314.385	4	↓ MOL2 SDF SMILES Flexibase

38733685

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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)	5.14	13.26	-58.81	2	6	1	77	469.561	5	↓ MOL2 SDF SMILES Flexibase

38741611

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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)	6.13	13.81	-54.96	2	5	1	60	515.577	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.13	11.64	-12.25	1	5	0	59	514.569	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7046
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 = 7046 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7046&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": "7046"        

    });
</script>

ZINC 12

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