ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36330800

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1720	0.19	Binding ≤ 10μM
SOAT2-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1720	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	60	0.24	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	60	0.24	Binding ≤ 10μM
SOAT1_MOUSE	Q61263	Acyl Coenzyme A:cholesterol Acyltransferase 1, Mouse	1720	0.19	Binding ≤ 10μM
SOAT2_MOUSE	O88908	Acyl Coenzyme A:cholesterol Acyltransferase 2, Mouse	1720	0.19	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)	9.15	19.68	-16.01	2	6	0	74	604.767	14	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	9.15	19.77	-34.38	3	6	1	75	605.775	14	↓ MOL2 SDF SMILES Flexibase

36635947

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)	4.66	9.42	-10.6	1	6	0	78	385.803	5	↓ MOL2 SDF SMILES Flexibase

36635948

Analogs

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Popular Name: propyl propyl

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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)	4.74	10.35	-17.63	1	5	0	69	349.386	6	↓ MOL2 SDF SMILES Flexibase

36635949

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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)	3.51	7.52	-17.41	1	5	0	68	378.251	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	6.12	-51.13	0	5	-1	74	377.243	3	↓ MOL2 SDF SMILES Flexibase

36639724

Analogs

33321264
33321263
33321295
33321296
19809984

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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)	3.67	6.12	-23.66	3	7	0	115	439.518	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	4.72	-56.27	2	7	-1	122	438.51	5	↓ MOL2 SDF SMILES Flexibase

36639725

Analogs

33321296
33321295
33321263
33321264
19809995

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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)	3.89	6.62	-24.04	3	7	0	115	453.545	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	5.2	-57.45	2	7	-1	122	452.537	5	↓ MOL2 SDF SMILES Flexibase

36639726

Analogs

33321295
33321296
33321263
33321264
19810002

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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)	5.19	11.65	-16.46	1	4	0	55	374.465	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.26	10.24	-53.7	0	4	-1	61	373.457	4	↓ MOL2 SDF SMILES Flexibase

36639727

Analogs

15838774

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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)	6.07	12.67	-17.38	1	4	0	55	442.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.13	11.26	-53.98	0	4	-1	61	441.454	5	↓ MOL2 SDF SMILES Flexibase

36639728

Analogs

33321295
33321296
33321263
33321264
19809984

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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)	5.13	12.36	-21.13	1	7	0	101	419.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.20	10.95	-56.95	0	7	-1	107	418.454	5	↓ MOL2 SDF SMILES Flexibase

36639729

Analogs

33321264
33321263
33321296
33321295
19809984

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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)	5.15	12.36	-21.94	1	7	0	101	419.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.22	10.95	-54.36	0	7	-1	107	418.454	5	↓ MOL2 SDF SMILES Flexibase

36639730

Analogs

33321298
33321266
19809986

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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)	5.36	11.72	-17.81	1	4	0	55	392.455	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.43	10.31	-53.14	0	4	-1	61	391.447	4	↓ MOL2 SDF SMILES Flexibase

36639731

Analogs

33321295
33321296
33321263
33321264
19810002

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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)	5.25	10.95	-18.31	1	5	0	64	404.491	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.32	9.54	-55.02	0	5	-1	71	403.483	5	↓ MOL2 SDF SMILES Flexibase

36639732

Analogs

11689859
11689851
19809974

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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)	5.87	12.17	-17.09	1	4	0	55	408.91	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.94	10.76	-52.66	0	4	-1	61	407.902	4	↓ MOL2 SDF SMILES Flexibase

36639733

Analogs

11689859
11689851
19809992

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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)	5.85	12.16	-16.53	1	4	0	55	408.91	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.92	10.75	-53.41	0	4	-1	61	407.902	4	↓ MOL2 SDF SMILES Flexibase

36639734

Analogs

11689851
11689859
19809974

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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)	5.82	12.03	-16.14	1	4	0	55	408.91	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.89	10.61	-55.06	0	4	-1	61	407.902	4	↓ MOL2 SDF SMILES Flexibase

36639735

Analogs

11689859
11689851
19809992

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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)	6.48	12.62	-17.57	1	4	0	55	443.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.55	11.21	-52.72	0	4	-1	61	442.347	4	↓ MOL2 SDF SMILES Flexibase

36639736

Analogs

11689851
11689859

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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)	6.48	12.54	-15.82	1	4	0	55	443.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.55	11.13	-53.09	0	4	-1	61	442.347	4	↓ MOL2 SDF SMILES Flexibase

36639737

Analogs

11689860
12274580
12274586

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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)	5.98	12.26	-16.55	1	4	0	55	453.361	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.05	10.85	-53.32	0	4	-1	61	452.353	4	↓ MOL2 SDF SMILES Flexibase

36639738

Analogs

11689860
19809998
12274580
12274586

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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)	6.00	12.27	-17.01	1	4	0	55	453.361	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.07	10.86	-52.53	0	4	-1	61	452.353	4	↓ MOL2 SDF SMILES Flexibase

36639739

Analogs

15838781

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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)	6.70	12.97	-16.58	1	4	0	55	476.907	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.76	11.54	-53.28	0	4	-1	61	475.899	5	↓ MOL2 SDF SMILES Flexibase

36639740

Analogs

11689859
11689851
11689860

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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)	6.39	12.23	-17.22	1	4	0	55	473.779	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.46	10.82	-51.24	0	4	-1	61	472.771	4	↓ MOL2 SDF SMILES Flexibase

36639741

Analogs

11689859

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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)	6.61	12.72	-17.56	1	4	0	55	487.806	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.68	11.31	-52.64	0	4	-1	61	486.798	4	↓ MOL2 SDF SMILES Flexibase

36639742

Analogs

19809835
19809831
15838556
15838558

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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)	4.32	6.6	-24.11	3	7	0	115	473.963	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.39	5.2	-56.99	2	7	-1	122	472.955	5	↓ MOL2 SDF SMILES Flexibase

36639743

Analogs

15838556
19809835
19809831
15838558

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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)	4.54	7.11	-23.49	3	7	0	115	487.99	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.61	5.69	-54.81	2	7	-1	122	486.982	5	↓ MOL2 SDF SMILES Flexibase

36639744

Analogs

19809835
15838556
19809831
15838558

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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)	5.85	12.14	-15.8	1	4	0	55	408.91	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.92	10.73	-51.13	0	4	-1	61	407.902	4	↓ MOL2 SDF SMILES Flexibase

36639745

Analogs

15838546
15838688

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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)	6.72	13.16	-16.74	1	4	0	55	476.907	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.79	11.75	-51.36	0	4	-1	61	475.899	5	↓ MOL2 SDF SMILES Flexibase

36639746

Analogs

15838556
19809831
19809835
15838558

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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)	5.78	12.85	-20.52	1	7	0	101	453.907	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.85	11.44	-54.27	0	7	-1	107	452.899	5	↓ MOL2 SDF SMILES Flexibase

36639747

Analogs

19809835
15838556
19809831
15838558

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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)	5.81	12.85	-21.45	1	7	0	101	453.907	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.87	11.44	-51.82	0	7	-1	107	452.899	5	↓ MOL2 SDF SMILES Flexibase

36639748

Analogs

21797829
15838556
19809831
19809835

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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)	6.01	12.21	-17.15	1	4	0	55	426.9	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.08	10.8	-50.57	0	4	-1	61	425.892	4	↓ MOL2 SDF SMILES Flexibase

36639749

Analogs

19809835
15838556
19809831
15838558

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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)	5.90	11.44	-17.74	1	5	0	64	438.936	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.97	10.03	-52.39	0	5	-1	71	437.928	5	↓ MOL2 SDF SMILES Flexibase

36639750

Analogs

19809835
19809831
15838556
15838558

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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)	6.53	12.66	-16.42	1	4	0	55	443.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.59	11.25	-50.06	0	4	-1	61	442.347	4	↓ MOL2 SDF SMILES Flexibase

36639751

Analogs

19809835
15838556
19809831
15838558

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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)	6.50	12.65	-15.96	1	4	0	55	443.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.57	11.24	-50.72	0	4	-1	61	442.347	4	↓ MOL2 SDF SMILES Flexibase

36639752

Analogs

15838556
19809831
19809835

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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)	6.48	12.52	-15.58	1	4	0	55	443.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.55	11.1	-52.31	0	4	-1	61	442.347	4	↓ MOL2 SDF SMILES Flexibase

36639753

Analogs

19809835
19809831
15838556
15838558

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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)	7.13	13.11	-16.97	1	4	0	55	477.8	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.20	11.7	-50.22	0	4	-1	61	476.792	4	↓ MOL2 SDF SMILES Flexibase

36639754

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15838556
19809831
19809835

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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)	7.13	13.03	-15.14	1	4	0	55	477.8	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.20	11.62	-50.46	0	4	-1	61	476.792	4	↓ MOL2 SDF SMILES Flexibase

36639755

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19809835
15838556
19809831
15838558

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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)	6.63	12.75	-15.88	1	4	0	55	487.806	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.70	11.34	-50.68	0	4	-1	61	486.798	4	↓ MOL2 SDF SMILES Flexibase

36639756

Analogs

15838556
19809831
19809835

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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)	6.66	12.76	-16.43	1	4	0	55	487.806	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.72	11.35	-49.93	0	4	-1	61	486.798	4	↓ MOL2 SDF SMILES Flexibase

36639757

Analogs

15838546

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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)	7.35	13.46	-15.92	1	4	0	55	511.352	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.42	12.03	-50.65	0	4	-1	61	510.344	5	↓ MOL2 SDF SMILES Flexibase

36639758

Analogs

19809835
19809831
15838556
15838558

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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)	7.04	12.72	-17.58	1	4	0	55	508.224	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.11	11.31	-48.97	0	4	-1	61	507.216	4	↓ MOL2 SDF SMILES Flexibase

67431726

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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	9.26	-62.88	0	7	-1	91	364.381	3	↓ MOL2 SDF SMILES Flexibase

67447030

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)	3.25	9.28	-13.25	1	5	0	62	349.434	3	↓ MOL2 SDF SMILES Flexibase

67513900

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)	2.46	9.77	-39.22	2	6	1	63	377.468	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	7.44	-11.78	1	6	0	62	376.46	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	7.91	-41.79	2	6	1	63	377.468	4	↓ MOL2 SDF SMILES Flexibase

67946717

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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)	1.92	8.86	-67.29	0	8	-1	104	379.396	4	↓ MOL2 SDF SMILES Flexibase

67946719

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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)	1.92	8.76	-65.75	0	8	-1	104	379.396	4	↓ MOL2 SDF SMILES Flexibase

67981863

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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	9.27	-11.98	1	5	0	62	349.434	3	↓ MOL2 SDF SMILES Flexibase

67981864

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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	9.28	-13.31	1	5	0	62	349.434	3	↓ MOL2 SDF SMILES Flexibase

67983337

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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)	0.99	2.74	-9.95	2	5	0	74	301.342	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 88711
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 = 88711 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=88711&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": "88711"        

    });
</script>

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