ZINC 12

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ZINC Item

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33818956

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NRAM-1-V	Neuraminidase (cluster #1 Of 2), Viral	Viruses	2550	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NRAM_I34A1	P03468	Neuraminidase, I34a1	2550	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)	-0.95	5.51	-67.33	6	9	0	156	367.45	5	↓ MOL2 SDF SMILES Flexibase

33818957

Analogs

13560244

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NRAM-1-V	Neuraminidase (cluster #1 Of 2), Viral	Viruses	2550	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NRAM_I34A1	P03468	Neuraminidase, I34a1	2550	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)	-0.95	5.51	-67.2	6	9	0	156	367.45	5	↓ MOL2 SDF SMILES Flexibase

33818958

Analogs

13560244

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NRAM-1-V	Neuraminidase (cluster #1 Of 2), Viral	Viruses	2550	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NRAM_I34A1	P03468	Neuraminidase, I34a1	2550	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)	-0.95	5.13	-82.55	6	9	0	156	367.45	5	↓ MOL2 SDF SMILES Flexibase

33818959

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NRAM-1-V	Neuraminidase (cluster #1 Of 2), Viral	Viruses	2550	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NRAM_I34A1	P03468	Neuraminidase, I34a1	2550	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)	-0.95	5.18	-81.93	6	9	0	156	367.45	5	↓ MOL2 SDF SMILES Flexibase

33818964

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NRAM-1-V	Neuraminidase (cluster #1 Of 2), Viral	Viruses	3500	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NRAM_I34A1	P03468	Neuraminidase, I34a1	3500	0.28	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)	-0.47	6.09	-66.83	6	9	0	156	381.477	5	↓ MOL2 SDF SMILES Flexibase

33818965

Analogs

13560244

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NRAM-1-V	Neuraminidase (cluster #1 Of 2), Viral	Viruses	3500	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NRAM_I34A1	P03468	Neuraminidase, I34a1	3500	0.28	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)	-0.47	6.33	-67.18	6	9	0	156	381.477	5	↓ MOL2 SDF SMILES Flexibase

33818966

Analogs

13560244

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NRAM-1-V	Neuraminidase (cluster #1 Of 2), Viral	Viruses	3500	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NRAM_I34A1	P03468	Neuraminidase, I34a1	3500	0.28	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)	-0.47	5.36	-72.07	6	9	0	156	381.477	5	↓ MOL2 SDF SMILES Flexibase

33818967

Analogs

13560244

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NRAM-1-V	Neuraminidase (cluster #1 Of 2), Viral	Viruses	240	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NRAM_I34A1	P03468	Neuraminidase, I34a1	240	0.36	Binding ≤ 1μM
NRAM_I34A1	P03468	Neuraminidase, I34a1	240	0.36	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)	-0.86	5.58	-66.4	6	9	0	156	367.45	5	↓ MOL2 SDF SMILES Flexibase

33818968

Analogs

13560244

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NRAM-1-V	Neuraminidase (cluster #1 Of 2), Viral	Viruses	240	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NRAM_I34A1	P03468	Neuraminidase, I34a1	240	0.36	Binding ≤ 1μM
NRAM_I34A1	P03468	Neuraminidase, I34a1	240	0.36	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)	-0.86	5.53	-66.84	6	9	0	156	367.45	5	↓ MOL2 SDF SMILES Flexibase

33818969

Analogs

13560244

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NRAM-1-V	Neuraminidase (cluster #1 Of 2), Viral	Viruses	240	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NRAM_I34A1	P03468	Neuraminidase, I34a1	240	0.36	Binding ≤ 1μM
NRAM_I34A1	P03468	Neuraminidase, I34a1	240	0.36	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)	-0.86	5.3	-83.9	6	9	0	156	367.45	5	↓ MOL2 SDF SMILES Flexibase

33818970

Analogs

13560244

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NRAM-1-V	Neuraminidase (cluster #1 Of 2), Viral	Viruses	240	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NRAM_I34A1	P03468	Neuraminidase, I34a1	240	0.36	Binding ≤ 1μM
NRAM_I34A1	P03468	Neuraminidase, I34a1	240	0.36	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)	-0.86	4.97	-82.49	6	9	0	156	367.45	5	↓ MOL2 SDF SMILES Flexibase

36132746

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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)	0.42	4.82	-61.96	1	5	-1	81	254.306	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.42	2.28	-16.56	2	5	0	78	255.314	3	↓ MOL2 SDF SMILES Flexibase

36132748

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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)	0.42	4.83	-61.62	1	5	-1	81	254.306	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.42	2.67	-16.53	2	5	0	78	255.314	3	↓ MOL2 SDF SMILES Flexibase

36132995

Analogs

37836064
44517934
44517958

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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	6.36	-62.68	1	6	-1	90	295.359	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.54	3.88	-19.41	2	6	0	87	296.367	4	↓ MOL2 SDF SMILES Flexibase

62842044

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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)	1.98	7.91	-49.31	0	4	-1	60	252.334	3	↓ MOL2 SDF SMILES Flexibase

62844563

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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)	2.31	8.35	-47.91	0	4	-1	60	266.361	4	↓ MOL2 SDF SMILES Flexibase

62844906

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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)	2.87	9.12	-48.37	0	4	-1	60	280.388	5	↓ MOL2 SDF SMILES Flexibase

62868192

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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)	1.98	8.34	-54	0	4	-1	60	252.334	3	↓ MOL2 SDF SMILES Flexibase

62868193

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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)	1.98	8.31	-54.2	0	4	-1	60	252.334	3	↓ MOL2 SDF SMILES Flexibase

62869531

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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)	2.31	8.85	-53.38	0	4	-1	60	266.361	4	↓ MOL2 SDF SMILES Flexibase

62869532

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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)	2.31	8.78	-53.5	0	4	-1	60	266.361	4	↓ MOL2 SDF SMILES Flexibase

62870209

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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)	2.87	9.59	-53.99	0	4	-1	60	280.388	5	↓ MOL2 SDF SMILES Flexibase

62870210

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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)	2.87	9.54	-54.16	0	4	-1	60	280.388	5	↓ MOL2 SDF SMILES Flexibase

62953993

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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)	2.56	9.55	-59.35	0	4	-1	60	280.388	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	7.07	-13.35	1	4	0	58	281.396	4	↓ MOL2 SDF SMILES Flexibase

62954010

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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)	2.83	9.33	-49.67	0	4	-1	60	294.415	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	7.34	-5.57	1	4	0	58	295.423	5	↓ MOL2 SDF SMILES Flexibase

62954047

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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	10.03	-59.4	0	4	-1	60	294.415	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.89	7.52	-13.26	1	4	0	58	295.423	5	↓ MOL2 SDF SMILES Flexibase

69718619

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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)	1.46	4.74	-44.74	3	3	1	48	225.356	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	4.86	-6.33	2	3	0	46	224.348	2	↓ MOL2 SDF SMILES Flexibase

69718622

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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)	1.46	4.96	-44.63	3	3	1	48	225.356	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	4.66	-7.07	2	3	0	46	224.348	2	↓ MOL2 SDF SMILES Flexibase

69718625

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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)	1.46	4.96	-44.58	3	3	1	48	225.356	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	4.7	-7.18	2	3	0	46	224.348	2	↓ MOL2 SDF SMILES Flexibase

69718629

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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)	1.46	4.74	-44.7	3	3	1	48	225.356	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	5.09	-6.08	2	3	0	46	224.348	2	↓ MOL2 SDF SMILES Flexibase

70187567

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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)	1.75	5.7	-50.07	3	3	1	48	239.383	4	↓ MOL2 SDF SMILES Flexibase

70189129

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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	7.6	-45.36	2	3	1	37	253.41	5	↓ MOL2 SDF SMILES Flexibase

70191853

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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)	2.67	7.53	-34.08	2	3	1	37	253.41	5	↓ MOL2 SDF SMILES Flexibase

70191855

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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)	2.67	7.53	-34.16	2	3	1	37	253.41	5	↓ MOL2 SDF SMILES Flexibase

48792224

Analogs

34397383
34623733

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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)	1.68	4.48	-14.09	2	4	0	63	252.358	4	↓ MOL2 SDF SMILES Flexibase

49394147

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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	2.81	-13.5	3	6	0	93	309.41	5	↓ MOL2 SDF SMILES Flexibase

37828340

Analogs

44845405
44845410
59597046
59597068
59597163

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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)	1.42	9.12	-71.27	0	6	-1	87	296.343	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.42	6.97	-19.99	1	6	0	84	297.351	5	↓ MOL2 SDF SMILES Flexibase

37828341

Analogs

44845405
44845410
59597046
59597068
59597163

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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)	1.42	9.12	-64.56	0	6	-1	87	296.343	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.42	7.01	-20.06	1	6	0	84	297.351	5	↓ MOL2 SDF SMILES Flexibase

37830762

Analogs

34994227
34994226
36132961
36132963
37507503

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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)	0.66	6.93	-75.41	1	6	-1	90	295.359	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.66	4.74	-21.51	2	6	0	87	296.367	4	↓ MOL2 SDF SMILES Flexibase

37830763

Analogs

34994227
34994226
36132961
36132963
37507503

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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)	0.66	6.92	-65.12	1	6	-1	90	295.359	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.66	4.82	-21.67	2	6	0	87	296.367	4	↓ MOL2 SDF SMILES Flexibase

37832952

Analogs

35721543
35721544
35721541
35721542
35721618

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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)	0.20	6.51	-63.81	1	6	-1	90	295.359	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.20	4.04	-21.23	2	6	0	87	296.367	4	↓ MOL2 SDF SMILES Flexibase

37832953

Analogs

35721543
35721544
35721541
35721542
35721618

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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)	0.20	6.31	-69.99	1	6	-1	90	295.359	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.20	4.36	-21.11	2	6	0	87	296.367	4	↓ MOL2 SDF SMILES Flexibase

37835140

Analogs

26476282
35280078
35083136

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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)	0.62	5.57	-67.72	2	6	-1	104	295.359	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.62	3.02	-20.95	3	6	0	101	296.367	5	↓ MOL2 SDF SMILES Flexibase

37835238

Analogs

35083155
35083156
35280582
35280585

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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)	0.50	5.37	-65.74	2	6	-1	104	295.359	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.50	2.89	-16.13	3	6	0	101	296.367	4	↓ MOL2 SDF SMILES Flexibase

37835239

Analogs

35083155
35083156
35280582
35280585

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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)	0.50	5.23	-64.29	2	6	-1	104	295.359	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.50	2.75	-15.14	3	6	0	101	296.367	4	↓ MOL2 SDF SMILES Flexibase

37835240

Analogs

35083155
35083156
35280582
35280585

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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)	0.50	5.23	-60.43	2	6	-1	104	295.359	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.50	2.9	-15.2	3	6	0	101	296.367	4	↓ MOL2 SDF SMILES Flexibase

37835241

Analogs

35083155
35083156
35280582
35280585

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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)	0.50	5.47	-67.16	2	6	-1	104	295.359	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.50	3	-18.4	3	6	0	101	296.367	4	↓ MOL2 SDF SMILES Flexibase

37835415

Analogs

26476282
35083136
35280078

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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)	2.50	9.44	-59.38	0	4	-1	60	266.361	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	6.96	-13.58	1	4	0	58	267.369	4	↓ MOL2 SDF SMILES Flexibase

37836064

Analogs

36132995
35280059
35083136
26476282

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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)	1.47	10.14	-84.93	1	5	0	65	296.411	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.47	7.67	-52.21	2	5	1	62	297.419	5	↓ MOL2 SDF SMILES Flexibase

41974651

Analogs

41974654
34934335
34934337
34934339
34934340

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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)	1.22	6.35	-15.76	1	6	0	76	310.394	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13814
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 = 13814 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13814&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": "13814"        

    });
</script>

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