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ZINC Item

Suppliers, Protomers, & Similar Substances

Analogs

5353020

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Popular Name: olol olol

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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)	2.42	-2.45	-46.93	4	6	1	88	333.408	8	↓ MOL2 SDF SMILES Flexibase

Analogs

2007481

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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)	2.22	-1.86	-47.62	3	5	1	76	292.355	7	↓ MOL2 SDF SMILES Flexibase

Analogs

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Popular Name: Benzarone Benzarone

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S22AC-1-E	Solute Carrier Family 22 Member 12 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2800	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S22AC_HUMAN	Q96S37	Solute Carrier Family 22 Member 12, Human	2800	0.39	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)	3.96	0.72	-9.64	1	3	0	50	266.296	3	↓ MOL2 SDF SMILES Flexibase

102

Analogs

2269
44115852
44115855
44127716
44127717

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Popular Name: Bufuralol Bufuralol

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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	5.83	-38.7	3	3	1	50	262.373	5	↓ MOL2 SDF SMILES Flexibase

176

Analogs

1999569

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Popular Name: arol arol

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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)	4.10	-0.46	-7.07	1	2	0	33	258.704	2	↓ MOL2 SDF SMILES Flexibase

331

Analogs

1846457

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Popular Name: R-803 R-803

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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)	3.69	2.41	-51.22	0	3	-1	53	265.288	3	↓ MOL2 SDF SMILES Flexibase

334

Analogs

113418
1693537
1693542
1693544
4759153

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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)	1.19	3.3	-32.32	0	8	0	101	239.187	3	↓ MOL2 SDF SMILES Flexibase

397

Analogs

4212261
6069570
33650026

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Popular Name: P-16 P-16

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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)	1.82	-2.1	-51.51	4	7	1	109	348.375	6	↓ MOL2 SDF SMILES Flexibase

540

Analogs

2037496
5734552
11615944

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Popular Name: Nifuratel Nifuratel

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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)	1.34	0.54	-34.99	0	8	0	100	285.281	5	↓ MOL2 SDF SMILES Flexibase

541

Analogs

2016125
5735782
11681576

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Popular Name: USAN) USAN)

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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)	0.96	1.92	-31.66	1	8	0	104	238.203	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.59	-1.35	-22.71	1	8	0	107	238.203	3	↓ MOL2 SDF SMILES Flexibase

542

Analogs

968362
5735828
7997825

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Popular Name: Nifurtimox Nifurtimox

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50418-2-O	Trypanosoma Brucei (cluster #2 Of 6), Other	Other	4300	0.40	Functional ≤ 10μM
Z50420-4-O	Trypanosoma Brucei Brucei (cluster #4 Of 7), Other	Other	6000	0.38	Functional ≤ 10μM
Z50466-7-O	Trypanosoma Cruzi (cluster #7 Of 8), Other	Other	9500	0.37	Functional ≤ 10μM
Z50691-1-O	Trypanosoma Brucei Gambiense (cluster #1 Of 1), Other	Other	260	0.49	Functional ≤ 10μM
Z50725-2-O	Trypanosoma Brucei Rhodesiense (cluster #2 Of 7), Other	Other	2000	0.42	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50418	Z50418	Trypanosoma Brucei	1800	0.42	Functional ≤ 10μM
Z50420	Z50420	Trypanosoma Brucei Brucei	3400	0.40	Functional ≤ 10μM
Z50691	Z50691	Trypanosoma Brucei Gambiense	260	0.49	Functional ≤ 10μM
Z50725	Z50725	Trypanosoma Brucei Rhodesiense	1500	0.43	Functional ≤ 10μM
Z50466	Z50466	Trypanosoma Cruzi	10000	0.37	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)	0.71	1.85	-30.01	0	8	0	109	287.297	3	↓ MOL2 SDF SMILES Flexibase

564

Analogs

2001091

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Popular Name: F-776 F-776

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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)	2.50	-0.61	-47.85	1	4	-1	73	265.672	4	↓ MOL2 SDF SMILES Flexibase

657

Analogs

1846101

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Popular Name: LS-136509 LS-136509

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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)	2.56	7.61	-31.29	1	3	1	30	229.303	2	↓ MOL2 SDF SMILES Flexibase

746732

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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)	4.42	10.67	-15.38	2	6	0	75	431.536	6	↓ MOL2 SDF SMILES Flexibase

746733

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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)	4.42	10.68	-15.09	2	6	0	75	431.536	6	↓ MOL2 SDF SMILES Flexibase

746892

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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)	2.09	-3.23	-14.74	2	7	0	83	383.448	6	↓ MOL2 SDF SMILES Flexibase

746893

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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)	2.09	-3.29	-14.3	2	7	0	83	383.448	6	↓ MOL2 SDF SMILES Flexibase

747873

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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)	4.03	8.27	-17.85	2	8	0	87	476.577	8	↓ MOL2 SDF SMILES Flexibase

747949

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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)	3.62	-1.92	-12.77	2	6	0	74	381.476	5	↓ MOL2 SDF SMILES Flexibase

747998

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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)	4.36	-1.3	-12.53	2	6	0	74	409.53	5	↓ MOL2 SDF SMILES Flexibase

748062

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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)	2.78	5.25	-19.84	2	10	0	100	533.629	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	7.6	-58.57	3	10	1	101	534.637	9	↓ MOL2 SDF SMILES Flexibase

748212

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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)	4.31	9.74	-17.08	2	8	0	87	510.594	8	↓ MOL2 SDF SMILES Flexibase

748232

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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)	3.86	-1.06	-12.02	2	6	0	74	417.509	6	↓ MOL2 SDF SMILES Flexibase

748370

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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)	5.10	13	-11.92	1	6	0	73	473.385	7	↓ MOL2 SDF SMILES Flexibase

748467

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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)	4.73	11.71	-13.16	1	7	0	82	489.384	8	↓ MOL2 SDF SMILES Flexibase

748493

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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)	4.71	11.97	-13.94	1	7	0	82	468.966	8	↓ MOL2 SDF SMILES Flexibase

749477

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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)	3.62	-1.42	-12.12	2	6	0	74	403.482	6	↓ MOL2 SDF SMILES Flexibase

749519

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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)	2.74	-0.31	-15.27	1	6	0	65	369.465	6	↓ MOL2 SDF SMILES Flexibase

749629

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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)	4.17	-0.66	-12.63	2	6	0	74	417.509	6	↓ MOL2 SDF SMILES Flexibase

749630

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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)	4.17	-0.66	-12.77	2	6	0	74	417.509	6	↓ MOL2 SDF SMILES Flexibase

749682

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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)	3.14	-1.04	-13.22	1	6	0	65	395.503	4	↓ MOL2 SDF SMILES Flexibase

749766

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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)	2.24	-1.14	-16.25	1	6	0	65	355.438	6	↓ MOL2 SDF SMILES Flexibase

749908

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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)	4.50	-1.09	-15.61	2	6	0	74	465.553	7	↓ MOL2 SDF SMILES Flexibase

749982

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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)	3.38	-1.16	-15.77	1	6	0	65	409.53	4	↓ MOL2 SDF SMILES Flexibase

750102

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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)	2.82	-1.48	-12.33	2	6	0	74	367.449	5	↓ MOL2 SDF SMILES Flexibase

750175

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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	-1.64	-14	2	6	0	74	401.466	5	↓ MOL2 SDF SMILES Flexibase

750334

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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)	4.26	-2.25	-13.1	2	7	0	83	487.6	8	↓ MOL2 SDF SMILES Flexibase

750337

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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)	4.26	10.67	-15.99	2	7	0	84	487.6	8	↓ MOL2 SDF SMILES Flexibase

750501

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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)	2.83	-2.6	-13.78	2	7	0	83	411.502	6	↓ MOL2 SDF SMILES Flexibase

750503

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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)	2.83	-2.65	-13.47	2	7	0	83	411.502	6	↓ MOL2 SDF SMILES Flexibase

750700

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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)	3.82	8.2	-16.23	1	8	0	92	478.018	7	↓ MOL2 SDF SMILES Flexibase

750977

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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)	2.92	6.55	-16.97	1	8	0	92	437.953	7	↓ MOL2 SDF SMILES Flexibase

750979

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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)	2.92	6.56	-16.96	1	8	0	92	437.953	7	↓ MOL2 SDF SMILES Flexibase

39763704

Analogs

15018981
6479962

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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)	5.18	12.08	-12.98	1	6	0	73	426.929	5	↓ MOL2 SDF SMILES Flexibase

751497

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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)	3.96	8.97	-16.53	1	8	0	92	520.442	7	↓ MOL2 SDF SMILES Flexibase

39763722

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13655754
5521268

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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)	3.68	9.6	-9.33	0	4	0	44	273.361	3	↓ MOL2 SDF SMILES Flexibase

43608139

Analogs

43608141

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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)	3.78	8.08	-40.48	2	2	1	30	270.274	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	6.93	-4.52	1	2	0	25	269.266	5	↓ MOL2 SDF SMILES Flexibase

43608141

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43608139

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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)	3.78	8.08	-40.56	2	2	1	30	270.274	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	6.99	-4.12	1	2	0	25	269.266	5	↓ MOL2 SDF SMILES Flexibase

43608142

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43608144

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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)	2.93	6.23	-27.98	2	4	1	48	262.329	6	↓ MOL2 SDF SMILES Flexibase

43608144

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43608142

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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)	2.93	6.25	-27.96	2	4	1	48	262.329	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 29
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 = 29 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=29&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": "29"        

    });
</script>

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