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ZINC Item

Suppliers, Protomers, & Similar Substances

19989243

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)	5.27	9.39	-44.82	2	2	1	26	298.397	7	↓ MOL2 SDF SMILES Flexibase

19989247

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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)	5.27	9.38	-43.36	2	2	1	26	298.397	7	↓ MOL2 SDF SMILES Flexibase

19996013

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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)	5.42	11.64	-40.83	2	1	1	17	274.472	6	↓ MOL2 SDF SMILES Flexibase

20003693

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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)	6.40	12.35	-36.78	2	1	1	17	288.499	6	↓ MOL2 SDF SMILES Flexibase

20003696

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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)	6.40	12.5	-38.46	2	1	1	17	288.499	6	↓ MOL2 SDF SMILES Flexibase

20003698

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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)	6.40	11.81	-39.54	2	1	1	17	288.499	6	↓ MOL2 SDF SMILES Flexibase

20003700

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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)	6.40	12.04	-39.65	2	1	1	17	288.499	6	↓ MOL2 SDF SMILES Flexibase

20003889

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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)	5.32	11.24	-41.3	2	1	1	17	274.472	5	↓ MOL2 SDF SMILES Flexibase

20003892

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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)	5.32	11.35	-41.15	2	1	1	17	274.472	5	↓ MOL2 SDF SMILES Flexibase

20003895

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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)	5.32	11.34	-41.13	2	1	1	17	274.472	5	↓ MOL2 SDF SMILES Flexibase

20003898

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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)	5.32	11.27	-41.17	2	1	1	17	274.472	5	↓ MOL2 SDF SMILES Flexibase

36159080

Analogs

36159084
36159089
36159095
36159120
36159124

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	5000	0.22	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)	2.61	0.76	-58.41	8	8	1	147	481.654	15	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	-0.56	-11.13	7	8	0	142	480.646	15	↓ MOL2 SDF SMILES Flexibase

36159084

Analogs

36159089
36159095
36159120
36159124
36159128

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	5000	0.22	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)	2.61	0.87	-57.94	8	8	1	147	481.654	15	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	-0.13	-11.49	7	8	0	142	480.646	15	↓ MOL2 SDF SMILES Flexibase

36159089

Analogs

36159095
36159120
36159124
36159128
36159133

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	5000	0.22	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)	2.61	1.43	-49.72	8	8	1	147	481.654	15	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	0.65	-11.04	7	8	0	142	480.646	15	↓ MOL2 SDF SMILES Flexibase

36159095

Analogs

36159120
36159124
36159128
36159133
36159224

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	5000	0.22	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)	2.61	0.74	-56.48	8	8	1	147	481.654	15	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	-0.54	-13.94	7	8	0	142	480.646	15	↓ MOL2 SDF SMILES Flexibase

36159120

Analogs

36159124
36159128
36159133
36159224
36159230

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	10000	0.21	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)	2.61	1.97	-50.78	8	8	1	147	481.654	15	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	-0.07	-12.24	7	8	0	142	480.646	15	↓ MOL2 SDF SMILES Flexibase

36159124

Analogs

36159128
36159133
36159224
36159230
36159237

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	10000	0.21	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)	2.61	2.08	-55.51	8	8	1	147	481.654	15	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	0.35	-13.02	7	8	0	142	480.646	15	↓ MOL2 SDF SMILES Flexibase

36159128

Analogs

36159133
36159224
36159230
36159237
36159243

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	10000	0.21	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)	2.61	2.74	-48.31	8	8	1	147	481.654	15	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	1.14	-15.57	7	8	0	142	480.646	15	↓ MOL2 SDF SMILES Flexibase

36159133

Analogs

36159224
36159230
36159237
36159243
36159080

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	10000	0.21	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)	2.61	1.86	-57.24	8	8	1	147	481.654	15	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	-0.05	-14.97	7	8	0	142	480.646	15	↓ MOL2 SDF SMILES Flexibase

36159224

Analogs

36159230
36159237
36159243
36159080

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	7000	0.21	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)	2.61	0.74	-55.34	8	8	1	147	481.654	15	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	-0.39	-11.56	7	8	0	142	480.646	15	↓ MOL2 SDF SMILES Flexibase

36159230

Analogs

36159080

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	7000	0.21	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)	2.61	0.85	-59.29	8	8	1	147	481.654	15	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	0.03	-12.28	7	8	0	142	480.646	15	↓ MOL2 SDF SMILES Flexibase

36159237

Analogs

36159080

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	7000	0.21	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)	2.61	1.49	-51.02	8	8	1	147	481.654	15	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	0.82	-14.57	7	8	0	142	480.646	15	↓ MOL2 SDF SMILES Flexibase

36159243

Analogs

36159080

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	7000	0.21	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)	2.61	0.63	-59.61	8	8	1	147	481.654	15	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	-0.37	-14.23	7	8	0	142	480.646	15	↓ MOL2 SDF SMILES Flexibase

36865942

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)	5.14	10.68	-38	2	1	1	17	260.445	5	↓ MOL2 SDF SMILES Flexibase

36865943

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)	5.14	11.09	-35.79	2	1	1	17	260.445	5	↓ MOL2 SDF SMILES Flexibase

36865944

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)	5.14	10.46	-36.98	2	1	1	17	260.445	5	↓ MOL2 SDF SMILES Flexibase

36865945

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)	5.14	10.69	-37.22	2	1	1	17	260.445	5	↓ MOL2 SDF SMILES Flexibase

53932092

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)	3.36	9.36	-32.11	2	2	1	16	275.46	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	10.48	-112.12	3	2	2	21	276.468	7	↓ MOL2 SDF SMILES Flexibase

53932094

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)	3.36	9.58	-35.06	2	2	1	16	275.46	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	10.54	-113.2	3	2	2	21	276.468	7	↓ MOL2 SDF SMILES Flexibase

53932367

Analogs

41164939
41164941

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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)	3.71	8.32	-34.97	2	2	1	25	262.417	6	↓ MOL2 SDF SMILES Flexibase

53932368

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41164939
41164941

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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)	3.71	8.34	-34.95	2	2	1	25	262.417	6	↓ MOL2 SDF SMILES Flexibase

53932454

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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)	2.98	8.98	-36.37	2	2	1	16	261.433	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	10.11	-113.28	3	2	2	21	262.441	6	↓ MOL2 SDF SMILES Flexibase

53932456

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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)	2.98	9	-32.97	2	2	1	16	261.433	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	10.13	-113	3	2	2	21	262.441	6	↓ MOL2 SDF SMILES Flexibase

53932466

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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	9.92	-36.6	2	2	1	16	275.46	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	10.95	-112.51	3	2	2	21	276.468	7	↓ MOL2 SDF SMILES Flexibase

53932468

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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)	3.36	9.95	-33.08	2	2	1	16	275.46	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	10.96	-112.2	3	2	2	21	276.468	7	↓ MOL2 SDF SMILES Flexibase

53933012

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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)	3.34	8.55	-36.59	2	2	1	25	262.417	5	↓ MOL2 SDF SMILES Flexibase

53933014

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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)	3.34	8.31	-36.49	2	2	1	25	262.417	5	↓ MOL2 SDF SMILES Flexibase

53933016

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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)	3.34	8.31	-36.43	2	2	1	25	262.417	5	↓ MOL2 SDF SMILES Flexibase

53933018

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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)	3.34	8.55	-36.64	2	2	1	25	262.417	5	↓ MOL2 SDF SMILES Flexibase

53933249

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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)	2.70	5.07	-34.75	3	3	1	45	278.416	7	↓ MOL2 SDF SMILES Flexibase

53933251

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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)	2.70	5.09	-34.5	3	3	1	45	278.416	7	↓ MOL2 SDF SMILES Flexibase

53933355

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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)	3.57	8.41	-35.61	2	2	1	25	262.417	5	↓ MOL2 SDF SMILES Flexibase

53933357

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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)	3.57	8.38	-35.69	2	2	1	25	262.417	5	↓ MOL2 SDF SMILES Flexibase

53933359

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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)	3.57	8.36	-35.56	2	2	1	25	262.417	5	↓ MOL2 SDF SMILES Flexibase

53933361

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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)	3.57	8.4	-35.64	2	2	1	25	262.417	5	↓ MOL2 SDF SMILES Flexibase

53933485

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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	8.56	-36.64	2	2	1	25	262.417	5	↓ MOL2 SDF SMILES Flexibase

53933486

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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	8.53	-36.57	2	2	1	25	262.417	5	↓ MOL2 SDF SMILES Flexibase

53933513

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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)	3.79	9.2	-36.82	2	2	1	25	276.444	6	↓ MOL2 SDF SMILES Flexibase

53933515

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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)	3.79	9.18	-36.7	2	2	1	25	276.444	6	↓ MOL2 SDF SMILES Flexibase

53933984

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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)	2.99	9.6	-33.56	2	2	1	16	275.46	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.99	10.74	-114.31	3	2	2	21	276.468	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7338
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 = 7338 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7338&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": "7338"        

    });
</script>

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