ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

347

Analogs

12503197
22056293

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Popular Name: Granisetron Granisetron

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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	7.38	-39.3	2	5	1	51	313.425	2	↓ MOL2 SDF SMILES Flexibase

36638136

Analogs

12499008
34695570

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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)	4.59	10.99	-39.41	3	4	1	38	388.601	6	↓ MOL2 SDF SMILES Flexibase

36638139

Analogs

34691988
34691987
34691978
34691977

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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	9.04	-43	2	4	1	47	343.422	4	↓ MOL2 SDF SMILES Flexibase

36638143

Analogs

33711513

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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)	4.88	13.74	-48.37	3	3	1	28	394.608	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.88	11.83	-10.47	2	3	0	27	393.6	7	↓ MOL2 SDF SMILES Flexibase

36638146

Analogs

32122463
32199170

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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	8.73	-31.87	2	4	1	43	331.48	6	↓ MOL2 SDF SMILES Flexibase

13544352

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.88	13.3	-36.29	3	3	1	30	394.608	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.88	13	-93.67	3	3	2	30	395.616	6	↓ MOL2 SDF SMILES Flexibase

56851066

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	0.17	0.57	Binding ≤ 1μM
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	0.17	0.57	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)	2.16	5.82	-38.17	3	6	1	72	329.424	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	6.81	-66	2	6	0	74	328.416	2	↓ MOL2 SDF SMILES Flexibase

56851067

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	26	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	26.3	0.42	Binding ≤ 1μM
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	26.3	0.42	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)	2.44	7.87	-40.78	2	6	1	61	343.451	3	↓ MOL2 SDF SMILES Flexibase

56851068

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	375	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	375	0.29	Binding ≤ 1μM
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	375	0.29	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)	4.03	11.83	-41.28	2	6	1	61	419.549	5	↓ MOL2 SDF SMILES Flexibase

56851069

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	7	0.48	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	7.3	0.47	Binding ≤ 1μM
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	7.3	0.47	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)	1.92	4.47	-38.96	3	6	1	72	329.424	2	↓ MOL2 SDF SMILES Flexibase

56851070

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	279	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	279	0.38	Binding ≤ 1μM
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	279	0.38	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)	1.92	4.48	-38.21	3	6	1	72	329.424	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	5.25	-66.14	2	6	0	74	328.416	2	↓ MOL2 SDF SMILES Flexibase

56851071

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	237	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	237	0.37	Binding ≤ 1μM
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	237	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)	2.46	6.63	-37.65	2	6	1	61	343.451	3	↓ MOL2 SDF SMILES Flexibase

56851072

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	749	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	749	0.28	Binding ≤ 1μM
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	749	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)	4.05	10.61	-38.47	2	6	1	61	419.549	5	↓ MOL2 SDF SMILES Flexibase

56851073

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	71	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	71.1	0.40	Binding ≤ 1μM
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	71.1	0.40	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)	2.44	6.74	-39.25	2	6	1	61	343.451	3	↓ MOL2 SDF SMILES Flexibase

56851074

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	0.23	0.44	Binding ≤ 1μM
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	0.23	0.44	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)	4.03	10.7	-37.64	2	6	1	61	419.549	5	↓ MOL2 SDF SMILES Flexibase

56851075

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	1.89	0.47	Binding ≤ 1μM
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	1.89	0.47	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)	1.50	6.37	-95.36	5	6	2	79	357.502	5	↓ MOL2 SDF SMILES Flexibase

61322750

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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)	0.64	2.1	-44.22	3	4	1	57	247.366	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.64	3.42	-106.02	4	4	2	58	248.374	2	↓ MOL2 SDF SMILES Flexibase

61322752

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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)	1.55	4.28	-41.28	2	4	1	46	261.393	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	5.3	-105.89	3	4	2	47	262.401	3	↓ MOL2 SDF SMILES Flexibase

61322755

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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)	1.93	4.09	-45.36	2	4	1	46	275.42	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	5.9	-107.01	3	4	2	47	276.428	4	↓ MOL2 SDF SMILES Flexibase

61322758

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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	4.85	-46.31	2	4	1	46	289.447	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	6.65	-108.97	3	4	2	47	290.455	5	↓ MOL2 SDF SMILES Flexibase

61367258

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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)	2.48	5.21	-45.32	3	2	1	31	277.457	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	6.76	-109.24	4	2	2	32	278.465	1	↓ MOL2 SDF SMILES Flexibase

61367259

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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)	2.48	5.79	-44.45	3	2	1	31	277.457	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	7.02	-108.08	4	2	2	32	278.465	1	↓ MOL2 SDF SMILES Flexibase

61367261

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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)	3.39	7.63	-43.09	2	2	1	20	291.484	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	8.67	-103.51	3	2	2	21	292.492	2	↓ MOL2 SDF SMILES Flexibase

61367264

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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)	3.77	8.48	-41.82	2	2	1	20	305.511	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	9.51	-104.11	3	2	2	21	306.519	3	↓ MOL2 SDF SMILES Flexibase

61367274

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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	4.38	-45.02	3	2	1	31	251.419	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	6.11	-107.05	4	2	2	32	252.427	2	↓ MOL2 SDF SMILES Flexibase

61367276

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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	4.38	-44.77	3	2	1	31	251.419	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	6.11	-105.57	4	2	2	32	252.427	2	↓ MOL2 SDF SMILES Flexibase

61367278

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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)	2.94	6.15	-40.09	2	2	1	20	265.446	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	7.86	-100.49	3	2	2	21	266.454	3	↓ MOL2 SDF SMILES Flexibase

61367280

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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)	2.94	6.11	-39.54	2	2	1	20	265.446	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	7.84	-100.43	3	2	2	21	266.454	3	↓ MOL2 SDF SMILES Flexibase

61367282

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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)	3.32	6.98	-38.34	2	2	1	20	279.473	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	8.69	-101.95	3	2	2	21	280.481	4	↓ MOL2 SDF SMILES Flexibase

61367283

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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)	3.82	7.72	-38.92	2	2	1	20	293.5	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	9.42	-102.41	3	2	2	21	294.508	5	↓ MOL2 SDF SMILES Flexibase

61380875

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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)	0.50	3.47	-95.29	4	4	2	45	257.422	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	1.06	-42.21	3	4	1	43	256.414	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.50	4.92	-201.69	5	4	3	46	258.43	6	↓ MOL2 SDF SMILES Flexibase

61380877

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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)	1.41	5.17	-85.93	3	4	2	34	271.449	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.41	2.74	-39.97	2	4	1	32	270.441	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	6.56	-192.49	4	4	3	35	272.457	7	↓ MOL2 SDF SMILES Flexibase

61380879

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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)	1.79	6.03	-85.64	3	4	2	34	285.476	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	3.58	-38.61	2	4	1	32	284.468	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	7.4	-194.47	4	4	3	35	286.484	8	↓ MOL2 SDF SMILES Flexibase

61380881

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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)	2.29	6.78	-86.88	3	4	2	34	299.503	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	4.34	-39.5	2	4	1	32	298.495	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	8.16	-196.91	4	4	3	35	300.511	9	↓ MOL2 SDF SMILES Flexibase

1377650

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12499225
36731528
36731534

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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)	4.34	0.07	-45.53	2	4	1	42	379.524	5	↓ MOL2 SDF SMILES Flexibase

1377829

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4888084
12499409

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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)	3.76	-1.01	-46.92	2	4	1	42	371.526	5	↓ MOL2 SDF SMILES Flexibase

1377858

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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)	4.13	-0.7	-36.23	2	3	1	33	355.527	4	↓ MOL2 SDF SMILES Flexibase

1377864

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12499424

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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)	4.37	-0.76	-36.76	2	3	1	33	367.538	5	↓ MOL2 SDF SMILES Flexibase

1377908

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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)	4.48	11.54	-33.42	2	4	1	43	391.535	6	↓ MOL2 SDF SMILES Flexibase

1377932

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12499524

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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)	3.78	9.32	-15.52	2	5	0	61	363.461	3	↓ MOL2 SDF SMILES Flexibase

1377940

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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)	3.94	-1.25	-14.72	2	5	0	61	381.451	3	↓ MOL2 SDF SMILES Flexibase

1377944

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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)	2.94	8.32	-19.18	2	5	0	61	327.428	3	↓ MOL2 SDF SMILES Flexibase

1377948

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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)	2.49	7.65	-16.2	2	6	0	74	364.449	3	↓ MOL2 SDF SMILES Flexibase

1377952

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12499538

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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)	4.10	8.69	-19.97	2	5	0	61	343.471	3	↓ MOL2 SDF SMILES Flexibase

1377968

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4888409
12499555

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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)	4.70	9.71	-19.43	2	5	0	61	387.499	3	↓ MOL2 SDF SMILES Flexibase

1377984

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12499570

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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)	4.68	-1.72	-14.05	2	5	0	61	387.499	3	↓ MOL2 SDF SMILES Flexibase

1377993

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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)	2.36	-2.57	-18.59	2	5	0	61	315.417	3	↓ MOL2 SDF SMILES Flexibase

1377995

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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)	4.03	-2.81	-14.06	2	5	0	61	377.488	4	↓ MOL2 SDF SMILES Flexibase

1377999

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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)	4.20	-2.07	-13.59	2	5	0	61	395.478	4	↓ MOL2 SDF SMILES Flexibase

4888048

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12499377
4883204

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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)	4.05	-2.61	-41.21	3	5	1	54	386.541	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 256
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 = 256 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=256&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": "256"        

    });
</script>

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