ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

1319965

Analogs

2383055
2558627
4556485
4556486
6090952

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50602-1-O	Human Herpesvirus 1 (cluster #1 Of 2), Other	Other	3500	0.42	Binding ≤ 10μM
Z80208-1-O	L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other	Other	8600	0.39	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)	-2.54	-10.39	-10.56	4	8	0	124	258.23	3	↓ MOL2 SDF SMILES Flexibase

2558627

Analogs

4556485
4556486
6090952
2383055
1319965

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80208-1-O	L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other	Other	8600	0.39	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)	-2.54	-10.33	-11.05	4	8	0	124	258.23	3	↓ MOL2 SDF SMILES Flexibase

4556485

Analogs

4556486
6090952
2383055
1319965
2558627

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80208-1-O	L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other	Other	8600	0.39	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)	-2.54	-10.16	-11.35	4	8	0	124	258.23	3	↓ MOL2 SDF SMILES Flexibase

4556486

Analogs

6090952
2383055
1319965
4556485

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80208-1-O	L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other	Other	8600	0.39	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)	-2.54	-10.02	-19.03	4	8	0	124	258.23	3	↓ MOL2 SDF SMILES Flexibase

1529898

Analogs

2043126
3871118
3871119
3875881

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY-1-E	Thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	8	0.54	Binding ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	6	0.55	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	15	0.52	Functional ≤ 10μM
Z80208-1-O	L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other	Other	1	0.60	Functional ≤ 10μM
Z81137-1-O	L929 (Fibroblast Cells) (cluster #1 Of 2), Other	Other	6800	0.34	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)	-2.38	-5.71	-135.06	2	10	-2	156	324.157	4	↓ MOL2 SDF SMILES Flexibase

2043126

Analogs

1529898

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY-1-E	Thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	8	0.54	Binding ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	6	0.55	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	15	0.52	Functional ≤ 10μM
Z80208-1-O	L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other	Other	1	0.60	Functional ≤ 10μM
Z81137-1-O	L929 (Fibroblast Cells) (cluster #1 Of 2), Other	Other	6800	0.34	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)	-2.38	-5.84	-140.72	2	10	-2	156	324.157	4	↓ MOL2 SDF SMILES Flexibase

3871118

Analogs

1529898

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY-1-E	Thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	8	0.54	Binding ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	6	0.55	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	15	0.52	Functional ≤ 10μM
Z80208-1-O	L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other	Other	1	0.60	Functional ≤ 10μM
Z81137-1-O	L929 (Fibroblast Cells) (cluster #1 Of 2), Other	Other	6800	0.34	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)	-2.38	-4.64	-163.61	2	10	-2	156	324.157	4	↓ MOL2 SDF SMILES Flexibase

3871119

Analogs

1529898

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY-1-E	Thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	8	0.54	Binding ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	6	0.55	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	15	0.52	Functional ≤ 10μM
Z80208-1-O	L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other	Other	1	0.60	Functional ≤ 10μM
Z81137-1-O	L929 (Fibroblast Cells) (cluster #1 Of 2), Other	Other	6800	0.34	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)	-2.38	-5.54	-139.88	2	10	-2	156	324.157	4	↓ MOL2 SDF SMILES Flexibase

14761282

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALK-1-E	ALK Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1100	0.42	Binding ≤ 10μM
AURKB-2-E	Serine/threonine-protein Kinase Aurora-B (cluster #2 Of 2), Eukaryotic	Eukaryotes	500	0.44	Binding ≤ 10μM
IGF1R-1-E	Insulin-like Growth Factor 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8600	0.35	Binding ≤ 10μM
MET-1-E	Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4400	0.37	Binding ≤ 10μM
PIM1-1-E	Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.46	Binding ≤ 10μM
PLK1-1-E	Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8800	0.35	Binding ≤ 10μM
UFO-1-E	Tyrosine-protein Kinase Receptor UFO (cluster #1 Of 1), Eukaryotic	Eukaryotes	6600	0.36	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	800	0.43	Binding ≤ 10μM
Z80208-1-O	L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other	Other	400	0.45	Functional ≤ 10μM
Z81034-6-O	A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other	Other	4340	0.38	Functional ≤ 10μM
Z81057-1-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other	Other	1800	0.40	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)	2.39	-1.65	-12.14	4	6	0	111	274.228	0	↓ MOL2 SDF SMILES Flexibase

5765089

Analogs

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And 1 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKB-2-E	Serine/threonine-protein Kinase Aurora-B (cluster #2 Of 2), Eukaryotic	Eukaryotes	3000	0.41	Binding ≤ 10μM
PIM1-1-E	Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.48	Binding ≤ 10μM
Z80208-1-O	L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other	Other	1160	0.44	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)	DL
Ref Reference (pH 7)	2.65	0.27	-10.57	3	5	0	91	258.229	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	1.04	-43.24	2	5	-1	94	257.221	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	1.25	-53.23	2	5	-1	94	257.221	↓ MOL2 SDF SMILES Flexibase

2169845

Analogs

5395343
5395345
5395347
5395349
16546161

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80208-1-O	L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other	Other	2000	0.42	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)	0.79	0.12	-13.37	4	8	0	119	377.142	2	↓ MOL2 SDF SMILES Flexibase

1457

Analogs

388678
489135
3813010
3830846
3977743

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And 9 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY-1-E	Thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	7300	0.42	Binding ≤ 10μM
Z80064-6-O	CCRF-CEM (T-cell Leukemia) (cluster #6 Of 9), Other	Other	500	0.52	Functional ≤ 10μM
Z80101-2-O	COLO 320DM (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	650	0.51	Functional ≤ 10μM
Z80120-3-O	DLD-1 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other	Other	92	0.58	Functional ≤ 10μM
Z80164-4-O	HT-1080 (Fibrosarcoma Cells) (cluster #4 Of 6), Other	Other	120	0.57	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	45	0.61	Functional ≤ 10μM
Z80208-1-O	L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other	Other	2	0.72	Functional ≤ 10μM
Z80268-2-O	MKN-28 (Gastric Epithelial Carcinoma Cells) (cluster #2 Of 2), Other	Other	120	0.57	Functional ≤ 10μM
Z80269-3-O	MKN-45 (Gastric Adenocarcinoma Cells) (cluster #3 Of 3), Other	Other	3500	0.45	Functional ≤ 10μM
Z80347-2-O	NUGC-3 (Gastric Carcinoma Cells) (cluster #2 Of 2), Other	Other	15	0.64	Functional ≤ 10μM
Z80525-2-O	SW48 (cluster #2 Of 2), Other	Other	130	0.57	Functional ≤ 10μM
Z80532-1-O	T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other	Other	120	0.57	Functional ≤ 10μM
Z80682-9-O	A549 (Lung Carcinoma Cells) (cluster #9 Of 11), Other	Other	1000	0.49	Functional ≤ 10μM
Z80686-1-O	AZ-521 Cell Line (cluster #1 Of 1), Other	Other	50	0.60	Functional ≤ 10μM
Z81048-1-O	TSU (Prostatic Carcinoma Cells) (cluster #1 Of 2), Other	Other	58	0.60	Functional ≤ 10μM
Z81121-1-O	KKLS Cell Line (cluster #1 Of 1), Other	Other	760	0.50	Functional ≤ 10μM
Z81137-1-O	L929 (Fibroblast Cells) (cluster #1 Of 2), Other	Other	7700	0.42	Functional ≤ 10μM
Z81170-4-O	LNCaP (Prostate Carcinoma) (cluster #4 Of 5), Other	Other	69	0.59	Functional ≤ 10μM
Z81330-1-O	SNU- (cluster #1 Of 1), Other	Other	3	0.70	Functional ≤ 10μM
Z81335-3-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other	Other	49	0.60	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)	-1.72	-5.12	-11.33	3	7	0	105	246.194	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.26	-7.87	-48.56	2	7	-1	108	245.186	2	↓ MOL2 SDF SMILES Flexibase

388678

Analogs

3977743
3977744
4045293
1457

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY-1-E	Thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	7300	0.42	Binding ≤ 10μM
Z80064-6-O	CCRF-CEM (T-cell Leukemia) (cluster #6 Of 9), Other	Other	500	0.52	Functional ≤ 10μM
Z80101-2-O	COLO 320DM (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	650	0.51	Functional ≤ 10μM
Z80120-3-O	DLD-1 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other	Other	92	0.58	Functional ≤ 10μM
Z80164-4-O	HT-1080 (Fibrosarcoma Cells) (cluster #4 Of 6), Other	Other	120	0.57	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	45	0.61	Functional ≤ 10μM
Z80208-1-O	L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other	Other	2	0.72	Functional ≤ 10μM
Z80268-2-O	MKN-28 (Gastric Epithelial Carcinoma Cells) (cluster #2 Of 2), Other	Other	120	0.57	Functional ≤ 10μM
Z80269-3-O	MKN-45 (Gastric Adenocarcinoma Cells) (cluster #3 Of 3), Other	Other	3500	0.45	Functional ≤ 10μM
Z80347-2-O	NUGC-3 (Gastric Carcinoma Cells) (cluster #2 Of 2), Other	Other	15	0.64	Functional ≤ 10μM
Z80525-2-O	SW48 (cluster #2 Of 2), Other	Other	130	0.57	Functional ≤ 10μM
Z80532-1-O	T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other	Other	120	0.57	Functional ≤ 10μM
Z80682-9-O	A549 (Lung Carcinoma Cells) (cluster #9 Of 11), Other	Other	1000	0.49	Functional ≤ 10μM
Z80686-1-O	AZ-521 Cell Line (cluster #1 Of 1), Other	Other	50	0.60	Functional ≤ 10μM
Z81048-1-O	TSU (Prostatic Carcinoma Cells) (cluster #1 Of 2), Other	Other	58	0.60	Functional ≤ 10μM
Z81121-1-O	KKLS Cell Line (cluster #1 Of 1), Other	Other	760	0.50	Functional ≤ 10μM
Z81137-1-O	L929 (Fibroblast Cells) (cluster #1 Of 2), Other	Other	7700	0.42	Functional ≤ 10μM
Z81170-4-O	LNCaP (Prostate Carcinoma) (cluster #4 Of 5), Other	Other	69	0.59	Functional ≤ 10μM
Z81330-1-O	SNU- (cluster #1 Of 1), Other	Other	3	0.70	Functional ≤ 10μM
Z81335-3-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other	Other	49	0.60	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)	-1.72	-4.03	-17.41	3	7	0	105	246.194	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.26	-6.78	-57.51	2	7	-1	108	245.186	2	↓ MOL2 SDF SMILES Flexibase

489135

Analogs

3977743
3977744
4045293
1457

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY-1-E	Thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	7300	0.42	Binding ≤ 10μM
Z80064-6-O	CCRF-CEM (T-cell Leukemia) (cluster #6 Of 9), Other	Other	500	0.52	Functional ≤ 10μM
Z80101-2-O	COLO 320DM (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	650	0.51	Functional ≤ 10μM
Z80120-3-O	DLD-1 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other	Other	92	0.58	Functional ≤ 10μM
Z80164-4-O	HT-1080 (Fibrosarcoma Cells) (cluster #4 Of 6), Other	Other	120	0.57	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	45	0.61	Functional ≤ 10μM
Z80208-1-O	L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other	Other	2	0.72	Functional ≤ 10μM
Z80268-2-O	MKN-28 (Gastric Epithelial Carcinoma Cells) (cluster #2 Of 2), Other	Other	120	0.57	Functional ≤ 10μM
Z80269-3-O	MKN-45 (Gastric Adenocarcinoma Cells) (cluster #3 Of 3), Other	Other	3500	0.45	Functional ≤ 10μM
Z80347-2-O	NUGC-3 (Gastric Carcinoma Cells) (cluster #2 Of 2), Other	Other	15	0.64	Functional ≤ 10μM
Z80525-2-O	SW48 (cluster #2 Of 2), Other	Other	130	0.57	Functional ≤ 10μM
Z80532-1-O	T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other	Other	120	0.57	Functional ≤ 10μM
Z80682-9-O	A549 (Lung Carcinoma Cells) (cluster #9 Of 11), Other	Other	1000	0.49	Functional ≤ 10μM
Z80686-1-O	AZ-521 Cell Line (cluster #1 Of 1), Other	Other	50	0.60	Functional ≤ 10μM
Z81048-1-O	TSU (Prostatic Carcinoma Cells) (cluster #1 Of 2), Other	Other	58	0.60	Functional ≤ 10μM
Z81121-1-O	KKLS Cell Line (cluster #1 Of 1), Other	Other	760	0.50	Functional ≤ 10μM
Z81137-1-O	L929 (Fibroblast Cells) (cluster #1 Of 2), Other	Other	7700	0.42	Functional ≤ 10μM
Z81170-4-O	LNCaP (Prostate Carcinoma) (cluster #4 Of 5), Other	Other	69	0.59	Functional ≤ 10μM
Z81330-1-O	SNU- (cluster #1 Of 1), Other	Other	3	0.70	Functional ≤ 10μM
Z81335-3-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other	Other	49	0.60	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)	-1.72	-4.23	-22.26	3	7	0	105	246.194	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.26	-6.98	-63.95	2	7	-1	108	245.186	2	↓ MOL2 SDF SMILES Flexibase

3830846

Analogs

3977743
3977744
4045293
1457

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And 9 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY-1-E	Thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	7300	0.42	Binding ≤ 10μM
Z80064-6-O	CCRF-CEM (T-cell Leukemia) (cluster #6 Of 9), Other	Other	500	0.52	Functional ≤ 10μM
Z80101-2-O	COLO 320DM (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	650	0.51	Functional ≤ 10μM
Z80120-3-O	DLD-1 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other	Other	92	0.58	Functional ≤ 10μM
Z80164-4-O	HT-1080 (Fibrosarcoma Cells) (cluster #4 Of 6), Other	Other	120	0.57	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	45	0.61	Functional ≤ 10μM
Z80208-1-O	L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other	Other	2	0.72	Functional ≤ 10μM
Z80268-2-O	MKN-28 (Gastric Epithelial Carcinoma Cells) (cluster #2 Of 2), Other	Other	120	0.57	Functional ≤ 10μM
Z80269-3-O	MKN-45 (Gastric Adenocarcinoma Cells) (cluster #3 Of 3), Other	Other	3500	0.45	Functional ≤ 10μM
Z80347-2-O	NUGC-3 (Gastric Carcinoma Cells) (cluster #2 Of 2), Other	Other	15	0.64	Functional ≤ 10μM
Z80525-2-O	SW48 (cluster #2 Of 2), Other	Other	130	0.57	Functional ≤ 10μM
Z80532-1-O	T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other	Other	120	0.57	Functional ≤ 10μM
Z80682-9-O	A549 (Lung Carcinoma Cells) (cluster #9 Of 11), Other	Other	1000	0.49	Functional ≤ 10μM
Z80686-1-O	AZ-521 Cell Line (cluster #1 Of 1), Other	Other	50	0.60	Functional ≤ 10μM
Z81048-1-O	TSU (Prostatic Carcinoma Cells) (cluster #1 Of 2), Other	Other	58	0.60	Functional ≤ 10μM
Z81121-1-O	KKLS Cell Line (cluster #1 Of 1), Other	Other	760	0.50	Functional ≤ 10μM
Z81137-1-O	L929 (Fibroblast Cells) (cluster #1 Of 2), Other	Other	7700	0.42	Functional ≤ 10μM
Z81170-4-O	LNCaP (Prostate Carcinoma) (cluster #4 Of 5), Other	Other	69	0.59	Functional ≤ 10μM
Z81330-1-O	SNU- (cluster #1 Of 1), Other	Other	3	0.70	Functional ≤ 10μM
Z81335-3-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other	Other	49	0.60	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)	-1.72	-4.89	-10.74	3	7	0	105	246.194	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.26	-7.64	-47.75	2	7	-1	108	245.186	2	↓ MOL2 SDF SMILES Flexibase

3834173

Analogs

537850

Draw Identity 99% 90% 80% 70%

Popular Name: Idoxuridine Idoxuridine

Find On: PubMed — Wikipedia — Google

Vendors

And 34 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KITH-1-E	Thymidine Kinase (cluster #1 Of 2), Eukaryotic	Eukaryotes	90	0.58	Binding ≤ 10μM
A3RLP8-1-V	Thymidine Kinase (cluster #1 Of 1), Viral	Viruses	1500	0.48	Binding ≤ 10μM
Z50602-1-O	Human Herpesvirus 1 (cluster #1 Of 2), Other	Other	400	0.53	Binding ≤ 10μM
Z50515-1-O	Human Herpesvirus 2 (cluster #1 Of 2), Other	Other	3980	0.44	Functional ≤ 10μM
Z50599-1-O	Cowpox Virus (cluster #1 Of 1), Other	Other	400	0.53	Functional ≤ 10μM
Z50600-1-O	Vaccinia Virus (cluster #1 Of 2), Other	Other	7100	0.42	Functional ≤ 10μM
Z50602-2-O	Human Herpesvirus 1 (cluster #2 Of 5), Other	Other	2800	0.46	Functional ≤ 10μM
Z80208-1-O	L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other	Other	5400	0.43	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)	-0.80	-3.35	-14.11	3	7	0	105	354.1	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.34	-6.06	-51.55	2	7	-1	108	353.092	2	↓ MOL2 SDF SMILES Flexibase

3813010

Analogs

3977743
3977744
4045293
1457

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 47 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY-1-E	Thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.74	Binding ≤ 10μM
Z50472-2-O	Toxoplasma Gondii (cluster #2 Of 4), Other	Other	960	0.50	Functional ≤ 10μM
Z80005-1-O	3T3 (Fibroblast Cells) (cluster #1 Of 2), Other	Other	600	0.51	Functional ≤ 10μM
Z80064-6-O	CCRF-CEM (T-cell Leukemia) (cluster #6 Of 9), Other	Other	17	0.64	Functional ≤ 10μM
Z80136-1-O	FM3A (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	9	0.66	Functional ≤ 10μM
Z80156-6-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #6 Of 12), Other	Other	12	0.65	Functional ≤ 10μM
Z80164-4-O	HT-1080 (Fibrosarcoma Cells) (cluster #4 Of 6), Other	Other	180	0.56	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	5	0.68	Functional ≤ 10μM
Z80208-1-O	L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other	Other	9	0.66	Functional ≤ 10μM
Z80682-9-O	A549 (Lung Carcinoma Cells) (cluster #9 Of 11), Other	Other	9740	0.41	Functional ≤ 10μM
Z81247-7-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #7 Of 9), Other	Other	8500	0.42	Functional ≤ 10μM
Z81252-9-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #9 Of 11), Other	Other	210	0.55	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)	-1.72	-4.38	-16.24	3	7	0	105	246.194	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.26	-7.12	-54.96	2	7	-1	108	245.186	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z80208-1-O
target.type = F10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Z80208-1-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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Embed Link to Results

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