ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36136347

Analogs

37824522
37824523
37824524
37824525

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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)	-0.89	3.06	-44.41	2	5	1	57	258.367	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.89	2.03	-18.05	1	5	0	53	257.359	2	↓ MOL2 SDF SMILES Flexibase

36136349

Analogs

37824522
37824523
37824524
37824525

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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)	-0.89	3.93	-42.12	2	5	1	57	258.367	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.89	2.92	-18.93	1	5	0	53	257.359	2	↓ MOL2 SDF SMILES Flexibase

36136351

Analogs

37824522
37824523
37824524
37824525

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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)	-0.89	3.02	-40.81	2	5	1	57	258.367	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.89	1.78	-15.36	1	5	0	53	257.359	2	↓ MOL2 SDF SMILES Flexibase

36136352

Analogs

37824522
37824523
37824524
37824525

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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)	-0.89	2.87	-34.43	2	5	1	57	258.367	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.89	2.63	-15.47	1	5	0	53	257.359	2	↓ MOL2 SDF SMILES Flexibase

36160346

Analogs

36160352
36160357
36160363
36160368
36160374

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE-1-E	Prolyl Endopeptidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	1157	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE_RAT	O70196	Prolyl Endopeptidase, Rat	1157	0.25	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)	8.83	18.07	-15.57	0	4	0	41	480.803	19	↓ MOL2 SDF SMILES Flexibase

36160352

Analogs

36160357
36160363
36160368
36160374
36160378

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE-1-E	Prolyl Endopeptidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	38	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE_RAT	O70196	Prolyl Endopeptidase, Rat	38	0.47	Binding ≤ 1μM
PPCE_RAT	O70196	Prolyl Endopeptidase, Rat	38	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)	3.74	9.48	-15.82	0	4	0	41	326.506	8	↓ MOL2 SDF SMILES Flexibase

36160357

Analogs

36160363
36160368
36160374
36160378
36160390

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE-1-E	Prolyl Endopeptidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	38	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE_RAT	O70196	Prolyl Endopeptidase, Rat	38	0.45	Binding ≤ 1μM
PPCE_RAT	O70196	Prolyl Endopeptidase, Rat	38	0.45	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)	4.25	10.26	-15.79	0	4	0	41	340.533	9	↓ MOL2 SDF SMILES Flexibase

36160363

Analogs

36160368
36160374
36160378
36160390
36160395

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE-1-E	Prolyl Endopeptidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	80	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE_RAT	O70196	Prolyl Endopeptidase, Rat	80	0.37	Binding ≤ 1μM
PPCE_RAT	O70196	Prolyl Endopeptidase, Rat	80	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)	6.27	13.38	-15.67	0	4	0	41	396.641	13	↓ MOL2 SDF SMILES Flexibase

36160368

Analogs

36160374
36160378
36160390
36160395
33695092

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE-1-E	Prolyl Endopeptidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	46	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE_RAT	O70196	Prolyl Endopeptidase, Rat	46	0.41	Binding ≤ 1μM
PPCE_RAT	O70196	Prolyl Endopeptidase, Rat	46	0.41	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)	5.26	11.82	-15.7	0	4	0	41	368.587	11	↓ MOL2 SDF SMILES Flexibase

36160374

Analogs

36160390
36160395
33695092
6274518

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE-1-E	Prolyl Endopeptidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	42	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE_RAT	O70196	Prolyl Endopeptidase, Rat	42	0.43	Binding ≤ 1μM
PPCE_RAT	O70196	Prolyl Endopeptidase, Rat	42	0.43	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)	4.75	11.04	-15.81	0	4	0	41	354.56	10	↓ MOL2 SDF SMILES Flexibase

36160378

Analogs

36160390
36160395
33695092
6274518

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE-1-E	Prolyl Endopeptidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	11	0.53	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE_RAT	O70196	Prolyl Endopeptidase, Rat	11	0.53	Binding ≤ 1μM
PPCE_RAT	O70196	Prolyl Endopeptidase, Rat	11	0.53	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)	3.24	8.7	-15.83	0	4	0	41	312.479	7	↓ MOL2 SDF SMILES Flexibase

36160386

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE-1-E	Prolyl Endopeptidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	104	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE_RAT	O70196	Prolyl Endopeptidase, Rat	104	0.32	Binding ≤ 1μM
PPCE_RAT	O70196	Prolyl Endopeptidase, Rat	104	0.32	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)	7.80	16.19	-16.02	0	4	0	41	450.733	16	↓ MOL2 SDF SMILES Flexibase

36160390

Analogs

36160395
33695092
6274518

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE-1-E	Prolyl Endopeptidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	904	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE_RAT	O70196	Prolyl Endopeptidase, Rat	904	0.27	Binding ≤ 1μM
PPCE_RAT	O70196	Prolyl Endopeptidase, Rat	904	0.27	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)	8.25	16.51	-15.61	0	4	0	41	452.749	17	↓ MOL2 SDF SMILES Flexibase

36160395

Analogs

33695092
36160346

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE-1-E	Prolyl Endopeptidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	216	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE_RAT	O70196	Prolyl Endopeptidase, Rat	216	0.32	Binding ≤ 1μM
PPCE_RAT	O70196	Prolyl Endopeptidase, Rat	216	0.32	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)	7.28	14.95	-15.68	0	4	0	41	424.695	15	↓ MOL2 SDF SMILES Flexibase

62915438

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)	-0.20	2.78	-53.04	1	5	-1	72	243.308	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	3.83	-69.36	2	5	0	77	244.316	2	↓ MOL2 SDF SMILES Flexibase

62915439

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)	-0.20	2.8	-56.36	1	5	-1	72	243.308	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	3.97	-52.79	2	5	0	77	244.316	2	↓ MOL2 SDF SMILES Flexibase

62915440

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)	-0.20	2.53	-48.05	1	5	-1	72	243.308	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	3.89	-56.28	2	5	0	77	244.316	2	↓ MOL2 SDF SMILES Flexibase

62915441

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)	-0.20	2.69	-52.04	1	5	-1	72	243.308	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	3.86	-67.61	2	5	0	77	244.316	2	↓ MOL2 SDF SMILES Flexibase

62916966

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)	0.14	3.38	-47.42	1	5	-1	72	257.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.14	4.52	-61.35	2	5	0	77	258.343	3	↓ MOL2 SDF SMILES Flexibase

62916969

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)	0.14	3.29	-55.54	1	5	-1	72	257.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.14	4.47	-51.34	2	5	0	77	258.343	3	↓ MOL2 SDF SMILES Flexibase

62916971

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)	0.14	3.27	-43.15	1	5	-1	72	257.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.14	4.44	-64.57	2	5	0	77	258.343	3	↓ MOL2 SDF SMILES Flexibase

62916973

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)	0.14	3.18	-51.23	1	5	-1	72	257.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.14	4.35	-66.45	2	5	0	77	258.343	3	↓ MOL2 SDF SMILES Flexibase

62918139

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)	0.70	4.15	-47.71	1	5	-1	72	271.362	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	5.3	-61.5	2	5	0	77	272.37	4	↓ MOL2 SDF SMILES Flexibase

62918141

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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)	0.70	4.05	-55.88	1	5	-1	72	271.362	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	5.22	-51.35	2	5	0	77	272.37	4	↓ MOL2 SDF SMILES Flexibase

62918145

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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)	0.70	4.04	-43.45	1	5	-1	72	271.362	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	5.21	-64.71	2	5	0	77	272.37	4	↓ MOL2 SDF SMILES Flexibase

62918147

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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)	0.70	3.93	-51.49	1	5	-1	72	271.362	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	5.11	-66.6	2	5	0	77	272.37	4	↓ MOL2 SDF SMILES Flexibase

62972161

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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)	-0.04	2.89	-45.2	2	4	1	37	230.357	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.04	0.5	-10.07	1	4	0	36	229.349	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.04	3.99	-91.37	3	4	2	41	231.365	2	↓ MOL2 SDF SMILES Flexibase

62972162

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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)	-0.04	2.89	-45.19	2	4	1	37	230.357	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.04	0.48	-9.94	1	4	0	36	229.349	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.04	3.99	-91.25	3	4	2	41	231.365	2	↓ MOL2 SDF SMILES Flexibase

62972163

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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)	-0.04	2.7	-43.48	2	4	1	37	230.357	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.04	0.31	-6.9	1	4	0	36	229.349	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.04	3.97	-90.93	3	4	2	41	231.365	2	↓ MOL2 SDF SMILES Flexibase

62972164

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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)	-0.04	2.7	-43.31	2	4	1	37	230.357	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.04	0.29	-6.82	1	4	0	36	229.349	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.04	3.97	-91.01	3	4	2	41	231.365	2	↓ MOL2 SDF SMILES Flexibase

62972635

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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)	0.71	3.92	-43.22	2	4	1	37	258.411	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	1.83	-9.87	1	4	0	36	257.403	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	5.02	-90.58	3	4	2	41	259.419	4	↓ MOL2 SDF SMILES Flexibase

62972636

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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)	0.71	3.89	-43.24	2	4	1	37	258.411	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	1.75	-9.62	1	4	0	36	257.403	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	4.99	-90.54	3	4	2	41	259.419	4	↓ MOL2 SDF SMILES Flexibase

62972637

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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)	0.71	3.73	-41.36	2	4	1	37	258.411	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	1.64	-6.7	1	4	0	36	257.403	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	5	-90.13	3	4	2	41	259.419	4	↓ MOL2 SDF SMILES Flexibase

62972638

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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)	0.71	3.7	-41.38	2	4	1	37	258.411	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	1.56	-6.45	1	4	0	36	257.403	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	4.97	-90.16	3	4	2	41	259.419	4	↓ MOL2 SDF SMILES Flexibase

69484292

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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)	0.59	4.73	-17.84	0	6	0	61	321.468	5	↓ MOL2 SDF SMILES Flexibase

69484294

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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)	0.59	4.39	-20.94	0	6	0	61	321.468	5	↓ MOL2 SDF SMILES Flexibase

69811850

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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)	0.51	4.48	-17.87	0	6	0	61	321.468	4	↓ MOL2 SDF SMILES Flexibase

67447237

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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)	-1.86	-1.18	-70.55	4	6	1	80	273.382	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.86	-0.6	-17.15	3	6	0	79	272.374	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.86	1.39	-114.12	5	6	2	81	274.39	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 65743
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 = 65743 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=65743&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": "65743"        

    });
</script>

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