ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

17989002

Analogs

34466580
34466582
34476740

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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)	1.73	4.14	-7.54	1	3	0	32	176.219	1	↓ MOL2 SDF SMILES Flexibase

17989004

Analogs

34466580
34466582
34476740

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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)	1.73	4.13	-7.52	1	3	0	32	176.219	1	↓ MOL2 SDF SMILES Flexibase

36108836

Analogs

11667044
11667047

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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)	2.89	7.91	-9.06	0	7	0	62	427.526	5	↓ MOL2 SDF SMILES Flexibase

36108837

Analogs

11667044
11667047

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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)	2.89	9.01	-13.69	0	7	0	62	427.526	5	↓ MOL2 SDF SMILES Flexibase

13011358

Analogs

13011360

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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)	2.39	6.44	-19.13	1	6	0	62	351.406	3	↓ MOL2 SDF SMILES Flexibase

13011360

Analogs

13011358

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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)	2.39	6.81	-18.3	1	6	0	62	351.406	3	↓ MOL2 SDF SMILES Flexibase

59110808

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)	4.47	12.3	-8.92	0	4	0	41	374.484	3	↓ MOL2 SDF SMILES Flexibase

59110809

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)	6.11	15.09	-18.38	1	10	0	108	604.748	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.74	13.96	-63.13	0	10	-1	115	603.74	9	↓ MOL2 SDF SMILES Flexibase

59110810

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)	6.11	14.96	-18.69	1	10	0	108	604.748	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.74	12.42	-60.14	0	10	-1	115	603.74	9	↓ MOL2 SDF SMILES Flexibase

538559

Analogs

598004
598730
600053
3802924
13831209

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCKAR-1-E	Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	6400	0.26	Binding ≤ 10μM
GASR-1-E	Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	31	0.38	Binding ≤ 10μM
GASR-1-E	Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	370	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GASR_MOUSE	P56481	Cholecystokinin B Receptor, Mouse	370	0.32	Binding ≤ 1μM
CCKAR_RAT	P30551	Cholecystokinin A Receptor, Rat	6400	0.26	Binding ≤ 10μM
GASR_MOUSE	P56481	Cholecystokinin B Receptor, Mouse	370	0.32	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)	5.09	10.5	-10.32	2	5	0	61	436.309	3	↓ MOL2 SDF SMILES Flexibase

1385193

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)	1.58	-2.49	-16.56	2	6	0	78	267.672	1	↓ MOL2 SDF SMILES Flexibase

1385196

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)	1.63	3.78	-8.8	1	3	0	32	210.664	2	↓ MOL2 SDF SMILES Flexibase

1385198

Analogs

34476754
34632752

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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	4.03	-8.09	1	3	0	32	190.246	2	↓ MOL2 SDF SMILES Flexibase

1385204

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)	1.80	3.33	-9.14	1	5	0	57	204.233	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.80	2.99	-10.4	1	5	0	57	204.233	2	↓ MOL2 SDF SMILES Flexibase

4550941

Analogs

4550942
4550943
4550944
576558

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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)	2.32	-4.16	-15.28	3	5	0	70	309.369	3	↓ MOL2 SDF SMILES Flexibase

4550942

Analogs

4550943
4550944
576558

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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)	2.32	-4.67	-15.85	3	5	0	70	309.369	3	↓ MOL2 SDF SMILES Flexibase

4550943

Analogs

4550944
576558

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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)	2.32	-4.73	-15.51	3	5	0	70	309.369	3	↓ MOL2 SDF SMILES Flexibase

4550944

Analogs

576558

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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)	2.32	-4.13	-15.18	3	5	0	70	309.369	3	↓ MOL2 SDF SMILES Flexibase

4737096

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)	0.94	4.02	-25.02	2	7	0	82	350.375	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	2.93	-58.46	1	7	-1	88	349.367	2	↓ MOL2 SDF SMILES Flexibase

4737097

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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)	0.94	4.45	-29.06	2	7	0	82	350.375	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	3.37	-63.52	1	7	-1	88	349.367	2	↓ MOL2 SDF SMILES Flexibase

4737098

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)	1.21	4.19	-24.2	2	8	0	91	376.438	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	3.09	-58.25	1	8	-1	97	375.43	4	↓ MOL2 SDF SMILES Flexibase

4737099

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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)	1.21	4.62	-29.35	2	8	0	91	376.438	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	3.54	-65.05	1	8	-1	97	375.43	4	↓ MOL2 SDF SMILES Flexibase

4737100

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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	4.61	-24.26	2	7	0	82	400.382	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	3.52	-57.42	1	7	-1	88	399.374	3	↓ MOL2 SDF SMILES Flexibase

4737101

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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	5.41	-27.1	2	7	0	82	400.382	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	4.32	-61.71	1	7	-1	88	399.374	3	↓ MOL2 SDF SMILES Flexibase

38138224

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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)	-1.60	3.91	-117	3	14	-2	217	461.416	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 42098
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 = 42098 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=42098&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": "42098"        

    });
</script>

ZINC 12

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