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ZINC Item

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49793240

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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)	2.33	11.67	-56.83	3	9	-1	137	552.692	16	↓ MOL2 SDF SMILES Flexibase

32474523

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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)	5.31	9.94	-11.88	1	3	0	38	390.321	7	↓ MOL2 SDF SMILES Flexibase

33220619

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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)	5.01	9.2	-17.01	1	4	0	48	418.267	9	↓ MOL2 SDF SMILES Flexibase

35367093

Analogs

36147591
36147594

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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)	1.63	3.68	-9.4	4	4	0	75	284.359	6	↓ MOL2 SDF SMILES Flexibase

35367094

Analogs

36147591
36147594

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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)	1.63	3.58	-9.42	4	4	0	75	284.359	6	↓ MOL2 SDF SMILES Flexibase

46671370

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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)	0.35	0.61	-25.74	6	8	0	144	404.492	8	↓ MOL2 SDF SMILES Flexibase

46671372

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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)	0.35	0.58	-25.45	6	8	0	144	404.492	8	↓ MOL2 SDF SMILES Flexibase

46671982

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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)	1.61	6.93	-54.31	5	6	1	89	387.479	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	4.22	-18.45	4	6	0	87	386.471	8	↓ MOL2 SDF SMILES Flexibase

46671984

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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)	1.61	6.82	-56	5	6	1	89	387.479	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	4.21	-17.34	4	6	0	87	386.471	8	↓ MOL2 SDF SMILES Flexibase

46671986

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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)	1.61	6.93	-55.11	5	6	1	89	387.479	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	4.79	-16.3	4	6	0	87	386.471	8	↓ MOL2 SDF SMILES Flexibase

46671987

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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)	1.61	6.77	-54.02	5	6	1	89	387.479	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	4.69	-15.29	4	6	0	87	386.471	8	↓ MOL2 SDF SMILES Flexibase

46672487

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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)	2.06	6.65	-22.3	4	7	0	103	413.518	11	↓ MOL2 SDF SMILES Flexibase

46672489

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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)	2.06	6.69	-22.32	4	7	0	103	413.518	11	↓ MOL2 SDF SMILES Flexibase

52945759

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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)	3.07	7.44	-9.53	3	3	0	55	282.387	6	↓ MOL2 SDF SMILES Flexibase

36136824

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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)	3.56	8.9	-15.7	1	6	0	84	328.368	8	↓ MOL2 SDF SMILES Flexibase

36139926

Analogs

22749481
22749485

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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)	4.28	9	-9.1	1	3	0	38	311.425	7	↓ MOL2 SDF SMILES Flexibase

36147571

Analogs

36147573

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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)	2.57	5.82	-15.35	2	7	0	104	344.367	8	↓ MOL2 SDF SMILES Flexibase

36147573

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36147571

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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)	2.57	5.73	-15.47	2	7	0	104	344.367	8	↓ MOL2 SDF SMILES Flexibase

36147591

Analogs

36147594
35367093
35367094

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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)	2.51	6.52	-13.92	2	6	0	95	314.341	7	↓ MOL2 SDF SMILES Flexibase

36147594

Analogs

36147591
35367093
35367094

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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)	2.51	6.43	-13.96	2	6	0	95	314.341	7	↓ MOL2 SDF SMILES Flexibase

62157703

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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)	3.93	6.76	-11.15	2	3	0	49	283.371	6	↓ MOL2 SDF SMILES Flexibase

36338744

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CATC-1-E	Dipeptidyl Peptidase I (cluster #1 Of 3), Eukaryotic	Eukaryotes	6296	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CATC_HUMAN	P53634	Dipeptidyl Peptidase I, Human	294	0.42	Binding ≤ 1μM
CATC_HUMAN	P53634	Dipeptidyl Peptidase I, Human	294	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)	1.66	6.86	-50.34	4	4	1	81	294.378	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	6.56	-11.57	3	4	0	79	293.37	6	↓ MOL2 SDF SMILES Flexibase

36338745

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CATC-1-E	Dipeptidyl Peptidase I (cluster #1 Of 3), Eukaryotic	Eukaryotes	6296	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CATC_HUMAN	P53634	Dipeptidyl Peptidase I, Human	294	0.42	Binding ≤ 1μM
CATC_HUMAN	P53634	Dipeptidyl Peptidase I, Human	294	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)	1.66	6.86	-50.2	4	4	1	81	294.378	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	6.56	-11.81	3	4	0	79	293.37	6	↓ MOL2 SDF SMILES Flexibase

36533905

Analogs

36535489
36535490
36535491
36535492
36572448

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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	12.87	-8.63	1	4	0	49	394.559	8	↓ MOL2 SDF SMILES Flexibase

36533906

Analogs

36535489
36535490
36535491
36535492
36572448

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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	12.87	-8.46	1	4	0	49	394.559	8	↓ MOL2 SDF SMILES Flexibase

36533907

Analogs

36535489
36535490
36535491
36535492
36572448

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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	13.05	-8.22	1	4	0	49	394.559	8	↓ MOL2 SDF SMILES Flexibase

36533908

Analogs

36535489
36535490
36535491
36535492
36572448

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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	13.05	-8.69	1	4	0	49	394.559	8	↓ MOL2 SDF SMILES Flexibase

36533917

Analogs

36533918
36533919
36533920
36535501
36535502

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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)	7.02	16.24	-8.38	1	4	0	49	450.667	10	↓ MOL2 SDF SMILES Flexibase

36533918

Analogs

36533919
36533920
36535501
36535502
36535503

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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)	7.02	16.24	-8.06	1	4	0	49	450.667	10	↓ MOL2 SDF SMILES Flexibase

36533919

Analogs

36533920
36535501
36535502
36535503
36535504

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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)	7.02	16.02	-6.75	1	4	0	49	450.667	10	↓ MOL2 SDF SMILES Flexibase

36533920

Analogs

36535501
36535502
36535503
36535504
36560871

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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)	7.02	16.01	-7.19	1	4	0	49	450.667	10	↓ MOL2 SDF SMILES Flexibase

36533921

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36535505
36535506
36535507
36535508
36580621

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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)	5.67	12.96	-8.75	1	4	0	49	394.559	10	↓ MOL2 SDF SMILES Flexibase

36533922

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36535505
36535506
36535507
36535508
36580621

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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)	5.67	13.28	-9.22	1	4	0	49	394.559	10	↓ MOL2 SDF SMILES Flexibase

36533923

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36535505
36535506
36535507
36535508
36580621

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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)	5.67	12.97	-8.94	1	4	0	49	394.559	10	↓ MOL2 SDF SMILES Flexibase

36533924

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36535505
36535506
36535507
36535508
36580621

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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)	5.67	12.31	-8.27	1	4	0	49	394.559	10	↓ MOL2 SDF SMILES Flexibase

22678947

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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)	3.42	8.97	-47.93	2	5	1	52	357.474	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	6.91	-11.56	1	5	0	51	356.466	9	↓ MOL2 SDF SMILES Flexibase

22678951

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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)	3.42	9.07	-47.27	2	5	1	52	357.474	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	7.04	-11.43	1	5	0	51	356.466	9	↓ MOL2 SDF SMILES Flexibase

22678955

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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)	3.01	9.2	-49.31	2	6	1	61	387.5	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	7.54	-12.59	1	6	0	60	386.492	10	↓ MOL2 SDF SMILES Flexibase

22678959

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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)	3.01	8.9	-50.84	2	6	1	61	387.5	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	6.87	-13.87	1	6	0	60	386.492	10	↓ MOL2 SDF SMILES Flexibase

22678963

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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)	3.37	9.37	-44.37	2	5	1	52	357.474	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	7.71	-10.45	1	5	0	51	356.466	9	↓ MOL2 SDF SMILES Flexibase

22678967

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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)	3.37	9.04	-45.79	2	5	1	52	357.474	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	7.03	-11.53	1	5	0	51	356.466	9	↓ MOL2 SDF SMILES Flexibase

22679049

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36774798
36774799

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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	9.66	-46.09	2	4	1	43	327.448	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	7.59	-10.13	1	4	0	42	326.44	8	↓ MOL2 SDF SMILES Flexibase

22679053

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36774798
36774799

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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	9.64	-45.45	2	4	1	43	327.448	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	7.56	-10.1	1	4	0	42	326.44	8	↓ MOL2 SDF SMILES Flexibase

22679079

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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)	2.99	8.81	-52.91	2	7	1	70	417.526	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	6.74	-14.99	1	7	0	69	416.518	11	↓ MOL2 SDF SMILES Flexibase

22679083

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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	8.77	-52.48	2	7	1	70	417.526	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	6.66	-14.98	1	7	0	69	416.518	11	↓ MOL2 SDF SMILES Flexibase

22679124

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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)	3.18	8.96	-41.83	2	6	1	61	387.5	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	6.3	-10.2	1	6	0	60	386.492	10	↓ MOL2 SDF SMILES Flexibase

22679128

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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)	3.18	8.95	-44.68	2	6	1	61	387.5	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	6.72	-11.39	1	6	0	60	386.492	10	↓ MOL2 SDF SMILES Flexibase

22679132

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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	5.88	-54.06	3	7	1	89	420.555	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	3.83	-17.3	2	7	0	88	419.547	10	↓ MOL2 SDF SMILES Flexibase

22679136

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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	5.99	-53.71	3	7	1	89	420.555	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	3.95	-17.25	2	7	0	88	419.547	10	↓ MOL2 SDF SMILES Flexibase

22679161

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.53	9.73	-47.93	2	4	1	43	345.438	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	7.66	-10.8	1	4	0	42	344.43	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4933
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 = 4933 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4933&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": "4933"        

    });
</script>

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