ZINC 12

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ZINC Item

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560

Analogs

2015967

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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	-2.72	-7.31	0	3	0	32	170.237	0	↓ MOL2 SDF SMILES Flexibase

5781233

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)	0.38	3.74	-38.4	1	7	-1	109	296.328	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	2.5	-42.12	1	7	-1	115	296.328	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	4.45	-13.53	2	7	0	108	297.336	5	↓ MOL2 SDF SMILES Flexibase

5781235

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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)	0.38	3.3	-43.17	1	7	-1	109	296.328	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	3.98	-15.55	2	7	0	108	297.336	5	↓ MOL2 SDF SMILES Flexibase

5781253

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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)	0.38	3.88	-34.95	1	7	-1	109	296.328	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	4.54	-12.21	2	7	0	108	297.336	5	↓ MOL2 SDF SMILES Flexibase

5781255

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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)	0.38	3.98	-40.11	1	7	-1	109	296.328	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	4.76	-14.54	2	7	0	108	297.336	5	↓ MOL2 SDF SMILES Flexibase

5781769

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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)	1.44	5.14	-42.12	1	7	-1	109	324.382	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	5.77	-14.1	2	7	0	108	325.39	7	↓ MOL2 SDF SMILES Flexibase

5781772

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)	1.44	6.27	-35.18	1	7	-1	109	324.382	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	6.73	-12.34	2	7	0	108	325.39	7	↓ MOL2 SDF SMILES Flexibase

11536246

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1-1-E	Beta-secretase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	670	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1_HUMAN	P56817	Beta-secretase 1, Human	380	0.37	Binding ≤ 1μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	380	0.37	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)	2.95	8.98	-41.5	3	5	1	70	324.404	3	↓ MOL2 SDF SMILES Flexibase

11536247

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1-1-E	Beta-secretase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	80	0.38	Binding ≤ 10μM
BACE1-1-E	Beta-secretase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	640	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1_HUMAN	P56817	Beta-secretase 1, Human	470	0.34	Binding ≤ 1μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	470	0.34	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)	3.68	10.72	-43.44	3	5	1	70	352.458	5	↓ MOL2 SDF SMILES Flexibase

17995827

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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)	0.54	6.02	-11.88	2	7	0	89	291.698	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	4.04	-46.94	1	7	-1	95	290.69	2	↓ MOL2 SDF SMILES Flexibase

21531100

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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)	0.22	7.36	-15.45	1	7	0	80	361.405	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.22	7.74	-45.73	2	7	1	81	362.413	5	↓ MOL2 SDF SMILES Flexibase

21531102

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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)	0.15	7.42	-15.11	1	7	0	80	361.405	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.15	7.87	-49.06	2	7	1	81	362.413	5	↓ MOL2 SDF SMILES Flexibase

21531103

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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)	1.94	10.01	-19.98	2	7	0	83	413.481	6	↓ MOL2 SDF SMILES Flexibase

21531105

Analogs

15724150

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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)	0.29	7.69	-46.64	2	8	1	75	411.53	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	5.38	-15.12	1	8	0	74	410.522	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.29	7.71	-50.07	2	8	1	75	411.53	7	↓ MOL2 SDF SMILES Flexibase

21531109

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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)	2.12	13.39	-44.4	1	8	1	76	493.591	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	13.11	-18.85	0	8	0	75	492.583	5	↓ MOL2 SDF SMILES Flexibase

21531111

Analogs

35477566
35477602
35477606
35477608
35477613

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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)	4.07	13	-17.8	1	6	0	67	442.563	5	↓ MOL2 SDF SMILES Flexibase

21531113

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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	11.01	-17.4	1	7	0	80	426.476	6	↓ MOL2 SDF SMILES Flexibase

21531115

Analogs

35477563
35477576

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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)	3.12	12.19	-18.04	1	7	0	76	466.541	7	↓ MOL2 SDF SMILES Flexibase

21531117

Analogs

35477602
35477606

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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)	3.62	13.74	-15.84	1	6	0	67	450.542	6	↓ MOL2 SDF SMILES Flexibase

21531118

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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)	3.62	13.73	-17.89	1	6	0	67	450.542	6	↓ MOL2 SDF SMILES Flexibase

21531120

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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)	2.54	11.83	-17.33	1	7	0	80	440.503	6	↓ MOL2 SDF SMILES Flexibase

21531122

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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)	3.05	12.69	-19.86	1	7	0	80	454.53	7	↓ MOL2 SDF SMILES Flexibase

21531124

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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)	3.05	12.73	-21.66	1	7	0	80	454.53	7	↓ MOL2 SDF SMILES Flexibase

21531126

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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)	3.10	11.56	-19.18	1	8	0	86	496.567	8	↓ MOL2 SDF SMILES Flexibase

21532555

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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)	0.92	8.27	-17.64	0	8	0	71	397.479	4	↓ MOL2 SDF SMILES Flexibase

21532556

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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)	0.92	8.07	-18.24	0	8	0	71	397.479	4	↓ MOL2 SDF SMILES Flexibase

21532559

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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)	-0.72	6.22	-18.68	1	7	0	80	313.361	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.72	6.61	-48.02	2	7	1	81	314.369	4	↓ MOL2 SDF SMILES Flexibase

21532561

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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)	-0.72	5.96	-16.96	1	7	0	80	313.361	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.72	6.35	-48.77	2	7	1	81	314.369	4	↓ MOL2 SDF SMILES Flexibase

21532564

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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)	-0.78	6.28	-17.67	1	7	0	80	313.361	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.78	6.72	-52.46	2	7	1	81	314.369	4	↓ MOL2 SDF SMILES Flexibase

21532567

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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)	-0.78	6.02	-17.25	1	7	0	80	313.361	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.78	6.46	-51.15	2	7	1	81	314.369	4	↓ MOL2 SDF SMILES Flexibase

21532570

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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)	0.52	9.64	-46.99	1	8	1	76	383.476	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	9.36	-19.93	0	8	0	75	382.468	4	↓ MOL2 SDF SMILES Flexibase

21532573

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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)	0.52	9.48	-49.78	1	8	1	76	383.476	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	9.21	-16.21	0	8	0	75	382.468	4	↓ MOL2 SDF SMILES Flexibase

21532576

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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)	-0.18	7.22	-18.3	1	7	0	80	327.388	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.18	7.61	-47.96	2	7	1	81	328.396	5	↓ MOL2 SDF SMILES Flexibase

21532579

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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)	-0.18	6.99	-16.55	1	7	0	80	327.388	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.18	7.38	-48.74	2	7	1	81	328.396	5	↓ MOL2 SDF SMILES Flexibase

21532581

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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)	-0.25	7.28	-17.21	1	7	0	80	327.388	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.25	7.72	-52.38	2	7	1	81	328.396	5	↓ MOL2 SDF SMILES Flexibase

21532584

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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)	-0.25	7.05	-16.86	1	7	0	80	327.388	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.25	7.49	-51.06	2	7	1	81	328.396	5	↓ MOL2 SDF SMILES Flexibase

21532593

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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)	-0.34	7.25	-47.46	1	8	1	76	355.422	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.34	6.98	-19.52	0	8	0	75	354.414	3	↓ MOL2 SDF SMILES Flexibase

21532596

Analogs

35477926
35477929
35477945
35477956
35477967

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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)	1.35	7.25	-18.69	1	6	0	67	312.373	4	↓ MOL2 SDF SMILES Flexibase

21532599

Analogs

35477948
35477952
35477973
35477976
35477987

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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)	1.05	6.67	-17.51	1	7	0	76	354.41	5	↓ MOL2 SDF SMILES Flexibase

21532602

Analogs

35477948
35477952
35477973
35477976
35477987

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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)	1.05	6.69	-16.46	1	7	0	76	354.41	5	↓ MOL2 SDF SMILES Flexibase

21532607

Analogs

35477923
35477926
35477959

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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)	3.36	10.36	-17.99	1	6	0	67	429.307	5	↓ MOL2 SDF SMILES Flexibase

60578543

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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)	-2.65	-3.98	-94.84	11	12	1	217	370.438	9	↓ MOL2 SDF SMILES Flexibase

60578548

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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)	-2.65	-3.06	-102.72	11	12	1	217	370.438	9	↓ MOL2 SDF SMILES Flexibase

4168793

Analogs

4168796
6302624
6302626

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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)	3.53	9.03	-11.91	2	5	0	71	389.48	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	7.81	-43.06	1	5	-1	73	388.472	5	↓ MOL2 SDF SMILES Flexibase

4168796

Analogs

6302624
6302626
4168793

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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)	3.53	9.03	-11.88	2	5	0	71	389.48	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	7.81	-42.97	1	5	-1	73	388.472	5	↓ MOL2 SDF SMILES Flexibase

4737146

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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)	3.05	10.18	-13.98	2	7	0	89	413.89	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	8.2	-52.1	1	7	-1	95	412.882	5	↓ MOL2 SDF SMILES Flexibase

4737147

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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)	3.05	10.49	-12.06	2	7	0	89	413.89	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	8.45	-45.63	1	7	-1	95	412.882	5	↓ MOL2 SDF SMILES Flexibase

4737148

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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)	2.43	8.95	-13.4	2	8	0	98	409.471	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	6.97	-50.91	1	8	-1	104	408.463	6	↓ MOL2 SDF SMILES Flexibase

4737149

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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)	2.43	9.27	-11.14	2	8	0	98	409.471	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	7.23	-44.84	1	8	-1	104	408.463	6	↓ MOL2 SDF SMILES Flexibase

4737152

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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)	2.80	10.54	-12.4	2	7	0	89	393.472	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	8.57	-50.04	1	7	-1	95	392.464	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 372
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 = 372 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=372&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": "372"        

    });
</script>

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