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ZINC Item

Suppliers, Protomers, & Similar Substances

58554505

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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)	3.63	8.4	-6.68	0	2	0	34	302.317	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.44	7.37	-32.68	0	2	-1	40	301.309	3	↓ MOL2 SDF SMILES Flexibase

58554534

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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)	4.01	8.12	-6.55	0	2	0	34	303.21	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.83	7.13	-35.04	0	2	-1	40	302.202	2	↓ MOL2 SDF SMILES Flexibase

58554592

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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)	4.64	10.01	-4.14	0	2	0	34	284.465	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	9	-35.65	0	2	-1	40	283.457	7	↓ MOL2 SDF SMILES Flexibase

58554751

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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)	4.67	9.93	-4.54	0	2	0	34	282.449	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	8.92	-36.01	0	2	-1	40	281.441	6	↓ MOL2 SDF SMILES Flexibase

58554874

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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)	1.84	5.08	-4.14	0	2	0	34	184.26	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	4.1	-33.62	0	2	-1	40	183.252	2	↓ MOL2 SDF SMILES Flexibase

58555040

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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)	4.16	10.63	-10.37	0	3	0	51	338.428	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	9.62	-37.61	0	3	-1	57	337.42	4	↓ MOL2 SDF SMILES Flexibase

13673261

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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	7.6	-11.32	0	4	0	53	330.49	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.51	7.61	-39.27	0	4	-1	59	329.482	12	↓ MOL2 SDF SMILES Flexibase

13673263

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	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	7.58	-10.37	4	0	53	330.49	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	7.61	-7.32	4	0	53	330.49	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.51	7.58	-38	4	-1	59	329.482	12	↓ MOL2 SDF SMILES Flexibase

13673278

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	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	3.8	-10.33	2	0	34	172.249	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	3.8	-34.61	2	-1	40	171.241	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	3.8	-34.62	2	-1	40	171.241	2	↓ MOL2 SDF SMILES Flexibase

13673284

Analogs

43450595
43482198
43482200
43490861
43490954

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	6.57	-8.78	2	0	34	228.357	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.70	6.58	-35.59	2	-1	40	227.349	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	6.55	-4.7	2	0	34	228.357	5	↓ MOL2 SDF SMILES Flexibase

13673286

Analogs

43450595
43482198
43482200
43490861
43490954

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	6.55	-8.83	2	0	34	228.357	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.70	6.56	-35.66	2	-1	40	227.349	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	6.58	-4.73	2	0	34	228.357	5	↓ MOL2 SDF SMILES Flexibase

13673288

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-4-O	Plasmodium Falciparum (cluster #4 Of 22), Other	Other	8000	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425	Z50425	Plasmodium Falciparum	8000	0.38	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.72	9.09	-8.33	2	0	34	280.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.54	9.1	-35.86	2	-1	40	279.425	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.72	8.97	-4.65	2	0	34	280.433	5	↓ MOL2 SDF SMILES Flexibase

13673290

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.72	9.05	-8.92	2	0	34	280.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.54	9.05	-36.45	2	-1	40	279.425	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.72	9.03	-4.61	2	0	34	280.433	5	↓ MOL2 SDF SMILES Flexibase

13673292

Analogs

43450595
43482198
43482200
43490861
43490954

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.38	7.3	-8.74	2	0	34	242.384	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.97	7.29	-35.62	2	-1	40	241.376	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	7.31	-4.43	2	0	34	242.384	6	↓ MOL2 SDF SMILES Flexibase

13673294

Analogs

43450595
43482198
43482200
43490861
43490954

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.38	7.3	-8.64	2	0	34	242.384	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.97	7.29	-35.64	2	-1	40	241.376	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	7.31	-4.4	2	0	34	242.384	6	↓ MOL2 SDF SMILES Flexibase

13673297

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.36	4.03	-4.65	2	0	34	158.222	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	2.99	-34.32	2	-1	40	157.214	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	3.01	-34.43	2	-1	40	157.214	1	↓ MOL2 SDF SMILES Flexibase

13673299

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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)	1.64	5	-3.88	0	2	0	34	184.26	2	↓ MOL2 SDF SMILES Flexibase

13673301

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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)	1.64	5.02	-3.86	0	2	0	34	184.26	2	↓ MOL2 SDF SMILES Flexibase

13673303

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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)	1.64	5.03	-3.77	0	2	0	34	184.26	2	↓ MOL2 SDF SMILES Flexibase

13673305

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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)	1.64	5.04	-3.77	0	2	0	34	184.26	2	↓ MOL2 SDF SMILES Flexibase

13673307

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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)	5.41	11.28	-3.83	0	2	0	34	308.487	7	↓ MOL2 SDF SMILES Flexibase

13673309

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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)	5.41	11.28	-3.81	0	2	0	34	308.487	7	↓ MOL2 SDF SMILES Flexibase

13673311

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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)	5.41	11.25	-3.87	0	2	0	34	308.487	7	↓ MOL2 SDF SMILES Flexibase

13673313

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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)	5.41	11.24	-3.66	0	2	0	34	308.487	7	↓ MOL2 SDF SMILES Flexibase

13678420

Analogs

43450595
43482198
43482200
43490861
43490954

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.38	5.8	-8.75	2	0	34	214.33	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	5.8	-35.65	2	-1	40	213.322	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	5.8	-4.7	2	0	34	214.33	4	↓ MOL2 SDF SMILES Flexibase

13678422

Analogs

43450595
43482198
43482200
43490861
43490954

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.38	5.78	-8.76	2	0	34	214.33	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	5.78	-35.66	2	-1	40	213.322	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	5.79	-4.68	2	0	34	214.33	4	↓ MOL2 SDF SMILES Flexibase

13678424

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.58	4.39	-10.67	2	0	34	200.303	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	4.39	-37.95	2	-1	40	199.295	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	4.33	-4.9	2	0	34	200.303	2	↓ MOL2 SDF SMILES Flexibase

13678426

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.58	4.39	-10.65	2	0	34	200.303	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	4.4	-37.89	2	-1	40	199.295	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	4.42	-5	2	0	34	200.303	2	↓ MOL2 SDF SMILES Flexibase

13678428

Analogs

43450595
43482198
43482200
43490861
43490954

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.51	5.47	-9.92	2	0	34	228.357	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.32	5.48	-37.54	2	-1	40	227.349	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	5.45	-4.94	2	0	34	228.357	4	↓ MOL2 SDF SMILES Flexibase

13678430

Analogs

43490861
43490954
43490958
43490981
43490984

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.51	5.67	-9.62	2	0	34	228.357	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.32	5.68	-37.57	2	-1	40	227.349	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	5.45	-4.93	2	0	34	228.357	4	↓ MOL2 SDF SMILES Flexibase

13678432

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.05	3.95	-8.49	2	0	34	186.276	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	3.96	-36.22	2	-1	40	185.268	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	4.09	-4.28	2	0	34	186.276	1	↓ MOL2 SDF SMILES Flexibase

13678434

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.05	3.92	-8.95	2	0	34	186.276	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	3.92	-36.41	2	-1	40	185.268	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	3.8	-4.75	2	0	34	186.276	1	↓ MOL2 SDF SMILES Flexibase

13678436

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.55	4.61	-8.28	2	0	34	200.303	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	4.62	-36.21	2	-1	40	199.295	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	4.73	-4.17	2	0	34	200.303	2	↓ MOL2 SDF SMILES Flexibase

13678438

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.55	4.56	-8.64	2	0	34	200.303	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	4.55	-36.36	2	-1	40	199.295	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	4.43	-4.59	2	0	34	200.303	2	↓ MOL2 SDF SMILES Flexibase

13678440

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.55	4.54	-8.6	2	0	34	200.303	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	4.55	-36.3	2	-1	40	199.295	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	4.54	-4.71	2	0	34	200.303	2	↓ MOL2 SDF SMILES Flexibase

13678442

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.55	4.6	-8.38	2	0	34	200.303	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	4.6	-36.51	2	-1	40	199.295	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	4.65	-4.25	2	0	34	200.303	2	↓ MOL2 SDF SMILES Flexibase

13678444

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43490861
43490954
43490958
43490981
43490984

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	5.07	-9.68	2	0	34	214.33	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	5.08	-37.46	2	-1	40	213.322	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	4.98	-4.91	2	0	34	214.33	3	↓ MOL2 SDF SMILES Flexibase

13678446

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	5.08	-9.84	2	0	34	214.33	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	5.08	-37.17	2	-1	40	213.322	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	5.06	-4.96	2	0	34	214.33	3	↓ MOL2 SDF SMILES Flexibase

13678463

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.09	4.94	-8.16	2	0	34	198.287	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	4.95	-35.52	2	-1	40	197.279	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	4.94	-4.49	2	0	34	198.287	2	↓ MOL2 SDF SMILES Flexibase

13678465

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.09	4.91	-8.76	2	0	34	198.287	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	4.92	-35.87	2	-1	40	197.279	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	4.92	-4.77	2	0	34	198.287	2	↓ MOL2 SDF SMILES Flexibase

13678467

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.87	5.54	-8.1	2	0	34	212.314	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	5.54	-35.91	2	-1	40	211.306	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	5.51	-4.42	2	0	34	212.314	2	↓ MOL2 SDF SMILES Flexibase

13678468

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.87	5.51	-7.87	2	0	34	212.314	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	5.52	-35.77	2	-1	40	211.306	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	5.49	-4.42	2	0	34	212.314	2	↓ MOL2 SDF SMILES Flexibase

13678470

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	4.56	-8.53	2	0	34	198.287	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	4.57	-35.71	2	-1	40	197.279	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	4.65	-4.51	2	0	34	198.287	2	↓ MOL2 SDF SMILES Flexibase

13678472

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	4.57	-8.42	2	0	34	198.287	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	4.58	-35.81	2	-1	40	197.279	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	4.57	-4.65	2	0	34	198.287	2	↓ MOL2 SDF SMILES Flexibase

13678478

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.59	4.93	-10.44	2	0	34	212.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	4.93	-37.57	2	-1	40	211.306	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	4.98	-5.04	2	0	34	212.314	3	↓ MOL2 SDF SMILES Flexibase

13678480

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.59	5.1	-9.84	2	0	34	212.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	5.1	-36.86	2	-1	40	211.306	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	4.94	-5.26	2	0	34	212.314	3	↓ MOL2 SDF SMILES Flexibase

13678482

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.59	4.96	-9.66	2	0	34	212.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	4.96	-36.32	2	-1	40	211.306	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	5.14	-5.19	2	0	34	212.314	3	↓ MOL2 SDF SMILES Flexibase

13678484

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.59	4.93	-10.44	2	0	34	212.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	4.93	-37.56	2	-1	40	211.306	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	4.92	-5.09	2	0	34	212.314	3	↓ MOL2 SDF SMILES Flexibase

13678490

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-4-O	Plasmodium Falciparum (cluster #4 Of 22), Other	Other	8000	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425	Z50425	Plasmodium Falciparum	8000	0.30	Functional ≤ 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)	6.56	12.65	-8.62	0	2	0	34	348.552	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.38	12.66	-36.21	0	2	-1	40	347.544	8	↓ MOL2 SDF SMILES Flexibase

13678492

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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)	6.56	12.63	-9.15	0	2	0	34	348.552	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.56	12.55	-4.68	0	2	0	34	348.552	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 190586
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 = 190586 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=190586&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": "190586"        

    });
</script>

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