ZINC 12

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ZINC Item

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751911

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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)	4.72	2.15	-11.5	0	4	0	51	350.377	2	↓ MOL2 SDF SMILES Flexibase

5561374

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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)	3.60	-3.21	-10.53	3	5	0	94	298.294	2	↓ MOL2 SDF SMILES Flexibase

5778623

Analogs

7440514
4846474

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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	2.6	-12.59	1	6	0	89	413.429	5	↓ MOL2 SDF SMILES Flexibase

5781207

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Popular Name: carbamoylmethyl carbamoylmethyl

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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)	2.81	-0.48	-14.27	2	6	0	103	343.722	4	↓ MOL2 SDF SMILES Flexibase

5781327

Analogs

4966384

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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)	4.30	2.19	-11.74	1	6	0	89	365.385	7	↓ MOL2 SDF SMILES Flexibase

5781499

Analogs

32264723
32264724
1586125

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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)	2.03	-0.67	-10.94	1	4	0	63	274.316	5	↓ MOL2 SDF SMILES Flexibase

44018166

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	240	0.21	Functional ≤ 10μM
Z80088-1-O	CHO (Ovarian Cells) (cluster #1 Of 4), Other	Other	950	0.19	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80088	Z80088	CHO (Ovarian Cells)	203	0.21	Functional ≤ 10μM
Z50594	Z50594	Mus Musculus	240	0.21	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)	1.26	3.62	-78.54	7	14	0	237	629.615	10	↓ MOL2 SDF SMILES Flexibase

44018168

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	240	0.21	Functional ≤ 10μM
Z80088-1-O	CHO (Ovarian Cells) (cluster #1 Of 4), Other	Other	950	0.19	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80088	Z80088	CHO (Ovarian Cells)	203	0.21	Functional ≤ 10μM
Z50594	Z50594	Mus Musculus	240	0.21	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)	1.26	3.15	-78.03	7	14	0	237	629.615	10	↓ MOL2 SDF SMILES Flexibase

44018170

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	240	0.21	Functional ≤ 10μM
Z80088-1-O	CHO (Ovarian Cells) (cluster #1 Of 4), Other	Other	950	0.19	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80088	Z80088	CHO (Ovarian Cells)	203	0.21	Functional ≤ 10μM
Z50594	Z50594	Mus Musculus	240	0.21	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)	1.26	3.29	-76.13	7	14	0	237	629.615	10	↓ MOL2 SDF SMILES Flexibase

44018172

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	240	0.21	Functional ≤ 10μM
Z80088-1-O	CHO (Ovarian Cells) (cluster #1 Of 4), Other	Other	950	0.19	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80088	Z80088	CHO (Ovarian Cells)	203	0.21	Functional ≤ 10μM
Z50594	Z50594	Mus Musculus	240	0.21	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)	1.26	2.91	-75.72	7	14	0	237	629.615	10	↓ MOL2 SDF SMILES Flexibase

44018286

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ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80475	Z80475	SK-BR-3 (Breast Adenocarcinoma)	640	0.20	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)	1.35	8.56	-63.13	3	12	-1	167	600.689	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	6.01	-74.04	4	12	0	172	601.697	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	7.34	-21.5	4	12	0	164	601.697	5	↓ MOL2 SDF SMILES Flexibase

44018458

Analogs

43379988
43379990

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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)	-0.41	-0.61	-21.19	3	9	0	139	376.365	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.05	-3.04	-61.33	2	9	-1	142	375.357	3	↓ MOL2 SDF SMILES Flexibase

8979429

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8979431

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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)	4.58	-3.01	-19.51	1	7	0	100	474.538	4	↓ MOL2 SDF SMILES Flexibase

8979431

Analogs

8979429

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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)	4.58	-3.77	-15.07	1	7	0	100	474.538	4	↓ MOL2 SDF SMILES Flexibase

8979586

Analogs

8979589

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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)	4.60	-3.46	-28.26	1	7	0	100	474.538	4	↓ MOL2 SDF SMILES Flexibase

8979589

Analogs

8979586

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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)	4.60	-4.17	-17.29	1	7	0	100	474.538	4	↓ MOL2 SDF SMILES Flexibase

44430318

Analogs

8220033

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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)	6.01	13.32	-6.68	0	3	0	43	342.479	9	↓ MOL2 SDF SMILES Flexibase

44430320

Analogs

33832919

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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)	2.05	8.35	-14.91	0	5	0	70	286.283	1	↓ MOL2 SDF SMILES Flexibase

28257202

Analogs

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Popular Name: methyl methyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	200	0.30	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	100	0.32	Functional ≤ 10μM
Z80485-1-O	SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other	Other	200	0.30	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	200	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	200	0.30	Functional ≤ 10μM
Z80166	Z80166	HT-29 (Colon Adenocarcinoma Cells)	200	0.30	Functional ≤ 10μM
Z80362	Z80362	P388 (Lymphoma Cells)	100	0.32	Functional ≤ 10μM
Z80485	Z80485	SK-MEL-28 (Melanoma Cells)	200	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)	6.07	13.63	-9.27	0	4	0	60	420.549	5	↓ MOL2 SDF SMILES Flexibase

28257207

Analogs

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Popular Name: methyl methyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	200	0.30	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	100	0.32	Functional ≤ 10μM
Z80485-1-O	SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other	Other	200	0.30	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	200	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	200	0.30	Functional ≤ 10μM
Z80166	Z80166	HT-29 (Colon Adenocarcinoma Cells)	200	0.30	Functional ≤ 10μM
Z80362	Z80362	P388 (Lymphoma Cells)	100	0.32	Functional ≤ 10μM
Z80485	Z80485	SK-MEL-28 (Melanoma Cells)	200	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)	6.07	13.66	-9.88	0	4	0	60	420.549	5	↓ MOL2 SDF SMILES Flexibase

31623290

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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)	2.75	2.62	-13.37	4	6	0	99	298.298	2	↓ MOL2 SDF SMILES Flexibase

33819518

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	3680	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156	Z80156	HL-60 (Promyeloblast Leukemia Cells)	3680	0.29	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)	3.72	11.22	-12.41	0	3	0	47	375.474	4	↓ MOL2 SDF SMILES Flexibase

35636346

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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)	1.06	0.2	-71.01	7	10	1	178	484.481	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	-0.08	-18.43	6	10	0	177	483.473	3	↓ MOL2 SDF SMILES Flexibase

35636348

Analogs

22049024
22049027

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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)	1.24	-2.28	-57.67	8	10	1	181	486.497	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	-2.15	-14.36	7	10	0	180	485.489	3	↓ MOL2 SDF SMILES Flexibase

35636697

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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)	5.86	12.85	-6.61	0	2	0	34	385.29	2	↓ MOL2 SDF SMILES Flexibase

53298717

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	350	0.21	Functional ≤ 10μM
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	300	0.21	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	630	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156	Z80156	HL-60 (Promyeloblast Leukemia Cells)	350	0.21	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	300	0.21	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	630	0.20	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)	3.01	12.72	-24.82	2	14	0	198	618.588	14	↓ MOL2 SDF SMILES Flexibase

53298841

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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)	1.24	7.28	-47.47	1	5	1	56	270.312	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	4.79	-9.2	0	5	0	55	269.304	3	↓ MOL2 SDF SMILES Flexibase

53298844

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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)	0.56	7.82	-47.71	1	6	1	69	285.327	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	5.34	-10.45	0	6	0	68	284.319	4	↓ MOL2 SDF SMILES Flexibase

53298845

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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)	0.15	7.26	-50.84	1	5	1	56	270.312	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.15	4.78	-12.76	0	5	0	55	269.304	3	↓ MOL2 SDF SMILES Flexibase

53299130

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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	7.27	-46.5	1	5	1	56	270.312	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.59	4.79	-12.28	0	5	0	55	269.304	3	↓ MOL2 SDF SMILES Flexibase

53299133

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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)	0.86	8.04	-45.38	1	5	1	56	284.339	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	5.57	-12.41	0	5	0	55	283.331	4	↓ MOL2 SDF SMILES Flexibase

17142897

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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)	2.36	6.34	-8.77	0	3	0	43	250.253	0	↓ MOL2 SDF SMILES Flexibase

53312276

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	1170	0.19	Functional ≤ 10μM
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	430	0.20	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	510	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156	Z80156	HL-60 (Promyeloblast Leukemia Cells)	1170	0.19	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	430	0.20	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	510	0.20	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)	3.01	12.86	-23.9	2	14	0	198	618.588	14	↓ MOL2 SDF SMILES Flexibase

53314310

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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)	2.71	3.1	-17.87	4	10	0	160	458.419	4	↓ MOL2 SDF SMILES Flexibase

53314313

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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)	2.71	2.8	-14.59	4	10	0	160	458.419	4	↓ MOL2 SDF SMILES Flexibase

53314316

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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)	2.71	2.39	-14.97	4	10	0	160	458.419	4	↓ MOL2 SDF SMILES Flexibase

53314319

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	7900	0.22	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81252	Z81252	MDA-MB-231 (Breast Adenocarcinoma Cells)	7900	0.22	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)	2.71	2.61	-17.94	4	10	0	160	458.419	4	↓ MOL2 SDF SMILES Flexibase

17992108

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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)	2.25	7.4	-45.42	3	3	1	62	284.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	7.01	-6.15	2	3	0	60	283.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	6.88	-6.43	2	3	0	60	283.371	4	↓ MOL2 SDF SMILES Flexibase

18988216

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Popular Name: ethyl ethyl

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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)	3.64	9.6	-13.66	1	6	0	96	346.342	5	↓ MOL2 SDF SMILES Flexibase

19863948

Analogs

54387975
4263745
4279368

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Popular Name: benzylBLAHdione benzylBLAHdione

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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)	4.66	8.88	-10.62	0	5	0	60	395.414	2	↓ MOL2 SDF SMILES Flexibase

19863950

Analogs

4148608

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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)	3.49	7.09	-13.73	0	6	0	73	396.402	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.49	7.48	-40.94	1	6	1	74	397.41	2	↓ MOL2 SDF SMILES Flexibase

19863954

Analogs

4148609

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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	7.12	-13.14	0	6	0	73	396.402	2	↓ MOL2 SDF SMILES Flexibase

36113890

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYTR-1-E	Trypanothione Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	4000	0.16	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TYTR_TRYCR	P28593	Trypanothione Reductase, Trycr	4000	0.16	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.03	14.2	-69.6	4	9	1	143	626.774	17	↓ MOL2 SDF SMILES Flexibase

36113892

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYTR-1-E	Trypanothione Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	2900	0.17	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TYTR_TRYCR	P28593	Trypanothione Reductase, Trycr	2900	0.17	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.95	9.69	-66.18	6	11	1	184	630.718	15	↓ MOL2 SDF SMILES Flexibase

36113895

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYTR-1-E	Trypanothione Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.17	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TYTR_TRYCR	P28593	Trypanothione Reductase, Trycr	5000	0.17	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)	3.21	11.87	-65.59	4	9	1	143	584.693	14	↓ MOL2 SDF SMILES Flexibase

36113897

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYTR-1-E	Trypanothione Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	1900	0.18	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TYTR_TRYCR	P28593	Trypanothione Reductase, Trycr	1900	0.18	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.68	8.9	-67.65	6	11	1	184	616.691	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	9.91	-94.91	5	11	0	186	615.683	14	↓ MOL2 SDF SMILES Flexibase

36113899

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYTR-1-E	Trypanothione Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	2700	0.18	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TYTR_TRYCR	P28593	Trypanothione Reductase, Trycr	2700	0.18	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)	3.48	12.65	-63.97	4	9	1	143	598.72	15	↓ MOL2 SDF SMILES Flexibase

19995106

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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)	2.73	7.2	-12.75	1	7	0	87	425.51	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	9.56	-47.52	2	7	1	88	426.518	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	8.7	-50.81	1	7	0	94	425.51	3	↓ MOL2 SDF SMILES Flexibase

19997191

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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	7.6	-5.69	1	6	0	79	313.357	4	↓ MOL2 SDF SMILES Flexibase

36151132

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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)	3.67	7.99	-9.01	1	7	0	109	313.265	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1245
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 = 1245 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1245&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": "1245"        

    });
</script>

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