ZINC 12

Analogs

5430822

5430826

6091415

16941331

Draw Identity 99% 90% 80% 70%

Vendors

• AK Scientific

  • 8957AB

• American Custom Chemicals Corp.

  • API0009152

• Ark Pharm Building Blocks

  • AK112685

• BePharm Building Blocks

  • B154096

• Bide Pharmatech BB

  • BD154096

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-5-O	Homo Sapiens (cluster #5 Of 9), Other	Other	94	0.58	Functional ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	10000	0.41	Functional ≤ 10μM
Z80068-1-O	CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #1 Of 5), Other	Other	7500	0.42	Functional ≤ 10μM
Z80092-1-O	CHO-K1 (Ovarian Cells) (cluster #1 Of 2), Other	Other	6400	0.43	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	9320	0.41	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	1010	0.49	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	5290	0.43	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	7400	0.42	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	8490	0.42	Functional ≤ 10μM
Z80285-1-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other	Other	5200	0.44	Functional ≤ 10μM
Z80291-1-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other	Other	850	0.50	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	2200	0.47	Functional ≤ 10μM
Z80414-1-O	Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other	Other	8200	0.42	Functional ≤ 10μM
Z80595-1-O	WIL2-NS (Lymphoblastoid Cells) (cluster #1 Of 2), Other	Other	5700	0.43	Functional ≤ 10μM
Z81166-1-O	LLC Cell Line (cluster #1 Of 1), Other	Other	1500	0.48	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	4760	0.44	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 4), Other	Other	1840	0.47	ADME/T ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	890	0.50	ADME/T ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 3), Other	Other	5290	0.43	ADME/T ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	6390	0.43	ADME/T ≤ 10μM
Z80291-1-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other	Other	850	0.50	ADME/T ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 2), Other	Other	510	0.52	ADME/T ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	4760	0.44	ADME/T ≤ 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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.52	-8.8	-12.79	5	7	0	126	260.271	3	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Indofine

  • 021597

• Molport BB

  • MolPort-001-839-649

• NCI Diversity 3

  • 71795

• Prestwick Chemical

  • 614

• TimTec

  • ST45399816

And 2 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.40	Binding ≤ 10μM
KIT-1-E	Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	200	0.49	Functional ≤ 10μM
Z100501-1-O	Lu1 (Lung Carcinoma Cells) (cluster #1 Of 2), Other	Other	80	0.52	Functional ≤ 10μM
Z103204-1-O	A427 (cluster #1 Of 4), Other	Other	890	0.45	Functional ≤ 10μM
Z103205-3-O	A431 (cluster #3 Of 4), Other	Other	470	0.47	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	501	0.46	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	73	0.53	Functional ≤ 10μM
Z80008-2-O	5637 (Epithelial Bladder Carcinoma Cells) (cluster #2 Of 3), Other	Other	890	0.45	Functional ≤ 10μM
Z80036-2-O	BaF3 (IL-3-dependent Pro-B-cells) (cluster #2 Of 3), Other	Other	200	0.49	Functional ≤ 10μM
Z80145-1-O	H69 (cluster #1 Of 4), Other	Other	1800	0.42	Functional ≤ 10μM
Z80156-10-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #10 Of 12), Other	Other	660	0.46	Functional ≤ 10μM
Z80164-3-O	HT-1080 (Fibrosarcoma Cells) (cluster #3 Of 6), Other	Other	4300	0.40	Functional ≤ 10μM
Z80186-10-O	K562 (Erythroleukemia Cells) (cluster #10 Of 11), Other	Other	380	0.47	Functional ≤ 10μM
Z80193-4-O	L1210 (Lymphocytic Leukemia Cells) (cluster #4 Of 12), Other	Other	500	0.46	Functional ≤ 10μM
Z80224-5-O	MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other	Other	430	0.47	Functional ≤ 10μM
Z80322-1-O	NCI-H358 (Lung Carcinama Cells) (cluster #1 Of 2), Other	Other	200	0.49	Functional ≤ 10μM
Z80509-1-O	SNU-638 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other	Other	2000	0.42	Functional ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 7), Other	Other	800	0.45	Functional ≤ 10μM
Z80682-7-O	A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other	Other	470	0.47	Functional ≤ 10μM
Z80784-1-O	Col2 (Colon Carcinoma Cells) (cluster #1 Of 2), Other	Other	2300	0.42	Functional ≤ 10μM
Z80928-5-O	HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other	Other	410	0.47	Functional ≤ 10μM
Z81024-8-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #8 Of 8), Other	Other	510	0.46	Functional ≤ 10μM
Z81115-3-O	KB (Squamous Cell Carcinoma) (cluster #3 Of 6), Other	Other	812	0.45	Functional ≤ 10μM
Z81115-3-O	KB (Squamous Cell Carcinoma) (cluster #3 Of 6), Other	Other	1780	0.42	Functional ≤ 10μM
Z81170-5-O	LNCaP (Prostate Carcinoma) (cluster #5 Of 5), Other	Other	3250	0.40	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	310	0.48	Functional ≤ 10μM
Z81252-10-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #10 Of 11), Other	Other	2300	0.42	Functional ≤ 10μM
Z81277-1-O	NCI-N417 (cluster #1 Of 2), Other	Other	870	0.45	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 4), Other	Other	2600	0.41	ADME/T ≤ 10μM
Z80164-1-O	HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 1), Other	Other	5010	0.39	ADME/T ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 4), Other	Other	190	0.50	ADME/T ≤ 10μM
Z80583-3-O	Vero (Kidney Cells) (cluster #3 Of 3), Other	Other	3820	0.40	ADME/T ≤ 10μM
Z80583-3-O	Vero (Kidney Cells) (cluster #3 Of 3), Other	Other	5500	0.39	ADME/T ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	2070	0.42	ADME/T ≤ 10μM
Z80784-1-O	Col2 (Colon Carcinoma Cells) (cluster #1 Of 1), Other	Other	1820	0.42	ADME/T ≤ 10μM
Z80951-1-O	NIH3T3 (Fibroblasts) (cluster #1 Of 1), Other	Other	3	0.63	ADME/T ≤ 10μM
Z81057-4-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #4 Of 5), Other	Other	370	0.47	ADME/T ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 3), Other	Other	5300	0.39	ADME/T ≤ 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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.28	8.05	-7.84	1	2	0	29	246.313	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.28	8.52	-35.14	2	2	1	30	247.321	0	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 555950

• APIChem

  • AC-8965

• Ark Pharm Building Blocks

  • AK151106

• Bide Pharmatech BB

  • BD15931

• Selleck Chemicals

  • S7261

And 7 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KD4DL-1-E	Lysine-specific Demethylase 4D-like (cluster #1 Of 1), Eukaryotic	Eukaryotes	3550	0.42	Binding ≤ 10μM
Z101879-1-O	Leptomonas Seymouri (cluster #1 Of 1), Other	Other	400	0.50	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	6310	0.40	Functional ≤ 10μM
Z50466-5-O	Trypanosoma Cruzi (cluster #5 Of 8), Other	Other	210	0.52	Functional ≤ 10μM
Z80002-2-O	1A9 (Ovarian Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	800	0.47	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	7	0.63	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	1650	0.45	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	9960	0.39	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	1130	0.46	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	4210	0.42	Functional ≤ 10μM
Z80980-1-O	HOS (Osteosarcoma Cells) (cluster #1 Of 2), Other	Other	1400	0.46	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	1800	0.45	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	250	0.51	Functional ≤ 10μM
Z100081-1-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other	Other	2100	0.44	ADME/T ≤ 10μM
Z80156-4-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 4), Other	Other	270	0.51	ADME/T ≤ 10μM
Z80901-1-O	HaCaT (Keratinocytes) (cluster #1 Of 2), Other	Other	700	0.48	ADME/T ≤ 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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.95	8.03	-10.63	0	3	0	43	242.274	0	↓ MOL2 SDF SMILES Flexibase

Analogs

4963505

8627344

Draw Identity 99% 90% 80% 70%

Vendors

• Molport

  • MolPort-002-511-406

• AK Scientific

  • W2146

• APIChem

  • AC-8971

• IBScreen Bioactives

  • Bio-0237

• Indofine

  • 020481

And 10 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80125-2-O	DU-145 (Prostate Carcinoma) (cluster #2 Of 9), Other	Other	65	0.56	Functional ≤ 10μM
Z80390-3-O	PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other	Other	1970	0.44	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	4780	0.41	Functional ≤ 10μM
Z100081-1-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other	Other	2100	0.44	ADME/T ≤ 10μM
Z80156-4-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 4), Other	Other	3180	0.43	ADME/T ≤ 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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.16	7.53	-47.41	0	3	-1	57	241.266	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	6.72	-6.51	1	3	0	54	242.274	2	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK297802
  • STL367375

• Vitas-M BB

  • BBL009635

• eMolecules

  • 37162817
  • 13386136

And 75 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY-3-E	Thymidylate Synthase (cluster #3 Of 3), Eukaryotic	Eukaryotes	7000	0.80	Binding ≤ 10μM
Z103205-4-O	A431 (cluster #4 Of 4), Other	Other	18	1.20	Functional ≤ 10μM
Z103419-1-O	UACC-812 (cluster #1 Of 2), Other	Other	3100	0.86	Functional ≤ 10μM
Z50425-14-O	Plasmodium Falciparum (cluster #14 Of 22), Other	Other	7943	0.79	Functional ≤ 10μM
Z80035-6-O	B16 (Melanoma Cells) (cluster #6 Of 7), Other	Other	8730	0.79	Functional ≤ 10μM
Z80054-2-O	Caco-2 (Colon Adenocarcinoma Cells) (cluster #2 Of 4), Other	Other	1500	0.91	Functional ≤ 10μM
Z80064-6-O	CCRF-CEM (T-cell Leukemia) (cluster #6 Of 9), Other	Other	5000	0.82	Functional ≤ 10μM
Z80088-4-O	CHO (Ovarian Cells) (cluster #4 Of 4), Other	Other	5000	0.82	Functional ≤ 10μM
Z80101-1-O	COLO 320DM (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	1100	0.93	Functional ≤ 10μM
Z80120-3-O	DLD-1 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other	Other	6000	0.81	Functional ≤ 10μM
Z80125-6-O	DU-145 (Prostate Carcinoma) (cluster #6 Of 9), Other	Other	4800	0.83	Functional ≤ 10μM
Z80136-3-O	FM3A (Breast Carcinoma Cells) (cluster #3 Of 6), Other	Other	180	1.05	Functional ≤ 10μM
Z80156-6-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #6 Of 12), Other	Other	9500	0.78	Functional ≤ 10μM
Z80164-4-O	HT-1080 (Fibrosarcoma Cells) (cluster #4 Of 6), Other	Other	9450	0.78	Functional ≤ 10μM
Z80166-8-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #8 Of 12), Other	Other	7300	0.80	Functional ≤ 10μM
Z80186-7-O	K562 (Erythroleukemia Cells) (cluster #7 Of 11), Other	Other	2400	0.87	Functional ≤ 10μM
Z80192-2-O	KM12 (Colon Adenocarcinoma Cells) (cluster #2 Of 4), Other	Other	8320	0.79	Functional ≤ 10μM
Z80193-8-O	L1210 (Lymphocytic Leukemia Cells) (cluster #8 Of 12), Other	Other	970	0.94	Functional ≤ 10μM
Z80224-5-O	MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other	Other	9600	0.78	Functional ≤ 10μM
Z80268-1-O	MKN-28 (Gastric Epithelial Carcinoma Cells) (cluster #1 Of 2), Other	Other	2500	0.87	Functional ≤ 10μM
Z80269-3-O	MKN-45 (Gastric Adenocarcinoma Cells) (cluster #3 Of 3), Other	Other	3000	0.86	Functional ≤ 10μM
Z80347-2-O	NUGC-3 (Gastric Carcinoma Cells) (cluster #2 Of 2), Other	Other	4400	0.83	Functional ≤ 10μM
Z80362-5-O	P388 (Lymphoma Cells) (cluster #5 Of 8), Other	Other	609	0.97	Functional ≤ 10μM
Z80390-6-O	PC-3 (Prostate Carcinoma Cells) (cluster #6 Of 10), Other	Other	16	1.21	Functional ≤ 10μM
Z80485-4-O	SK-MEL-28 (Melanoma Cells) (cluster #4 Of 6), Other	Other	4500	0.83	Functional ≤ 10μM
Z80490-4-O	SK-MES-1 (cluster #4 Of 4), Other	Other	310	1.01	Functional ≤ 10μM
Z80525-2-O	SW48 (cluster #2 Of 2), Other	Other	5700	0.82	Functional ≤ 10μM
Z80526-3-O	SW480 (Colon Adenocarcinoma Cells) (cluster #3 Of 6), Other	Other	8100	0.79	Functional ≤ 10μM
Z80532-5-O	T-24 (Bladder Carcinoma Cells) (cluster #5 Of 6), Other	Other	4100	0.84	Functional ≤ 10μM
Z80583-6-O	Vero (Kidney Cells) (cluster #6 Of 7), Other	Other	6810	0.80	Functional ≤ 10μM
Z80641-1-O	791T Cell Line (cluster #1 Of 1), Other	Other	5500	0.82	Functional ≤ 10μM
Z80653-2-O	9L (Glioma Cells) (cluster #2 Of 2), Other	Other	1000	0.93	Functional ≤ 10μM
Z80682-9-O	A549 (Lung Carcinoma Cells) (cluster #9 Of 11), Other	Other	9200	0.78	Functional ≤ 10μM
Z80686-1-O	AZ-521 Cell Line (cluster #1 Of 1), Other	Other	3900	0.84	Functional ≤ 10μM
Z80712-5-O	T47D (Breast Carcinoma Cells) (cluster #5 Of 7), Other	Other	600	0.97	Functional ≤ 10μM
Z80724-1-O	C170 Cell Line (cluster #1 Of 1), Other	Other	2000	0.89	Functional ≤ 10μM
Z80742-2-O	C6 (Glioma Cells) (cluster #2 Of 3), Other	Other	6100	0.81	Functional ≤ 10μM
Z80874-5-O	CEM (T-cell Leukemia) (cluster #5 Of 7), Other	Other	9230	0.78	Functional ≤ 10μM
Z80928-7-O	HCT-116 (Colon Carcinoma Cells) (cluster #7 Of 9), Other	Other	8510	0.79	Functional ≤ 10μM
Z81020-1-O	HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other	Other	9200	0.78	Functional ≤ 10μM
Z81024-6-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #6 Of 8), Other	Other	8500	0.79	Functional ≤ 10μM
Z81034-5-O	A2780 (Ovarian Carcinoma Cells) (cluster #5 Of 10), Other	Other	7210	0.80	Functional ≤ 10μM
Z81041-1-O	Prostatic Carcinoma Cells (cluster #1 Of 2), Other	Other	6400	0.81	Functional ≤ 10μM
Z81043-2-O	N592 (cluster #2 Of 2), Other	Other	5400	0.82	Functional ≤ 10μM
Z81048-1-O	TSU (Prostatic Carcinoma Cells) (cluster #1 Of 2), Other	Other	3600	0.85	Functional ≤ 10μM
Z81115-6-O	KB (Squamous Cell Carcinoma) (cluster #6 Of 6), Other	Other	4460	0.83	Functional ≤ 10μM
Z81121-1-O	KKLS Cell Line (cluster #1 Of 1), Other	Other	6200	0.81	Functional ≤ 10μM
Z81170-4-O	LNCaP (Prostate Carcinoma) (cluster #4 Of 5), Other	Other	4900	0.83	Functional ≤ 10μM
Z81247-7-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #7 Of 9), Other	Other	9700	0.78	Functional ≤ 10μM
Z81252-9-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #9 Of 11), Other	Other	9600	0.78	Functional ≤ 10μM
Z81330-1-O	SNU- (cluster #1 Of 1), Other	Other	2700	0.87	Functional ≤ 10μM
Z81331-3-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #3 Of 6), Other	Other	9000	0.78	Functional ≤ 10μM
Z81335-3-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other	Other	9710	0.78	Functional ≤ 10μM
Z80156-3-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #3 Of 4), Other	Other	160	1.06	ADME/T ≤ 10μM
Z80192-2-O	KM12 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	7940	0.79	ADME/T ≤ 10μM
Z80193-4-O	L1210 (Lymphocytic Leukemia Cells) (cluster #4 Of 4), Other	Other	560	0.97	ADME/T ≤ 10μM
Z80583-3-O	Vero (Kidney Cells) (cluster #3 Of 3), Other	Other	200	1.04	ADME/T ≤ 10μM
Z80901-2-O	HaCaT (Keratinocytes) (cluster #2 Of 2), Other	Other	400	1.00	ADME/T ≤ 10μM
Z80928-2-O	HCT-116 (Colon Carcinoma Cells) (cluster #2 Of 2), Other	Other	2040	0.89	ADME/T ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 3), Other	Other	570	0.97	ADME/T ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	6610	0.81	ADME/T ≤ 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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.59	-1.23	-13.33	2	4	0	66	130.078	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.13	-4	-48.58	1	4	-1	69	129.07	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.13	-3.14	-32.57	1	4	-1	69	129.07	0	↓ MOL2 SDF SMILES Flexibase

Analogs

4974721

Draw Identity 99% 90% 80% 70%

Vendors

• NCI Plated 2007

  • 98916

• Tractus

  • TRA0159423

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-4-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 4), Other	Other	130	0.51	ADME/T ≤ 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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.15	1.25	-9.62	0	3	0	43	321.17	0	↓ MOL2 SDF SMILES Flexibase

Analogs

1653704

Draw Identity 99% 90% 80% 70%

Vendors

• Tractus

  • TRA0159423

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-4-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 4), Other	Other	130	0.51	ADME/T ≤ 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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.15	1.3	-11.21	0	3	0	43	321.17	0	↓ MOL2 SDF SMILES Flexibase

Analogs

4468920

Draw Identity 99% 90% 80% 70%

Vendors

• Cayman Chemical

  • 13527

Activity (Go SEA)

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	4200	0.24	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	3700	0.25	Functional ≤ 10μM
Z80682-3-O	A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other	Other	300	0.29	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	136	0.31	Functional ≤ 10μM
Z81247-4-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other	Other	497	0.28	Functional ≤ 10μM
Z80156-4-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 4), Other	Other	590	0.28	ADME/T ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 2), Other	Other	740	0.28	ADME/T ≤ 10μM
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 3), Other	Other	300	0.29	ADME/T ≤ 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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.27	4.75	-62.28	0	8	-1	119	431.461	7	↓ MOL2 SDF SMILES Flexibase

Analogs

3977873

3977874

3977875

4245621

Draw Identity 99% 90% 80% 70%

Vendors

• IBScreen Bioactives

  • Bio-0037

• MicroSource Pharmakon

  • 01500903

• MicroSource US Drugs

  • 01500903

• Prestwick Chemical

  • 396
  • Prestw-396

And 3 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.20	Binding ≤ 10μM
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	810	0.20	Binding ≤ 10μM
TOP2B-1-E	DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	810	0.20	Binding ≤ 10μM
TOP1-1-E	DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.25	Functional ≤ 10μM
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.25	Functional ≤ 10μM
TOP2B-1-E	DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.25	Functional ≤ 10μM
Z100733-1-O	CT26 (Colon Carcinoma Cells) (cluster #1 Of 1), Other	Other	200	0.22	Functional ≤ 10μM
Z100752-1-O	Renca (Renal Carcinoma Cells) (cluster #1 Of 1), Other	Other	2900	0.18	Functional ≤ 10μM
Z103203-1-O	A375 (cluster #1 Of 3), Other	Other	3920	0.18	Functional ≤ 10μM
Z103204-2-O	A427 (cluster #2 Of 4), Other	Other	130	0.23	Functional ≤ 10μM
Z103413-1-O	SW948 (cluster #1 Of 1), Other	Other	1300	0.20	Functional ≤ 10μM
Z50425-1-O	Plasmodium Falciparum (cluster #1 Of 22), Other	Other	5012	0.18	Functional ≤ 10μM
Z50587-5-O	Homo Sapiens (cluster #5 Of 9), Other	Other	990	0.20	Functional ≤ 10μM
Z80008-1-O	5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other	Other	530	0.21	Functional ≤ 10μM
Z80025-1-O	ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	2150	0.19	Functional ≤ 10μM
Z80026-1-O	AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	360	0.21	Functional ≤ 10μM
Z80035-1-O	B16 (Melanoma Cells) (cluster #1 Of 7), Other	Other	9000	0.17	Functional ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	2	0.29	Functional ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	1200	0.20	Functional ≤ 10μM
Z80068-1-O	CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #1 Of 5), Other	Other	100	0.23	Functional ≤ 10μM
Z80088-1-O	CHO (Ovarian Cells) (cluster #1 Of 4), Other	Other	350	0.22	Functional ≤ 10μM
Z80112-1-O	DAN-G (cluster #1 Of 2), Other	Other	380	0.21	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	5160	0.18	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	970	0.20	Functional ≤ 10μM
Z80164-1-O	HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other	Other	750	0.20	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	6600	0.17	Functional ≤ 10μM
Z80179-1-O	J82 (Bladder Carcinoma Cells) (cluster #1 Of 1), Other	Other	800	0.20	Functional ≤ 10μM
Z80186-9-O	K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other	Other	522	0.21	Functional ≤ 10μM
Z80188-1-O	KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other	Other	567	0.21	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	834	0.20	Functional ≤ 10μM
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	2300	0.19	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	878	0.20	Functional ≤ 10μM
Z80244-4-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other	Other	600	0.21	Functional ≤ 10μM
Z80284-3-O	MOLT-3 (T-lymphoblastic Leukemia Cells) (cluster #3 Of 3), Other	Other	65	0.24	Functional ≤ 10μM
Z80285-1-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other	Other	0	0.00	Functional ≤ 10μM
Z80288-1-O	MOVP-3 (cluster #1 Of 1), Other	Other	7550	0.17	Functional ≤ 10μM
Z80295-6-O	MT4 (Lymphocytes) (cluster #6 Of 8), Other	Other	1250	0.20	Functional ≤ 10μM
Z80322-2-O	NCI-H358 (Lung Carcinama Cells) (cluster #2 Of 2), Other	Other	1500	0.19	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	50	0.24	Functional ≤ 10μM
Z80390-2-O	PC-3 (Prostate Carcinoma Cells) (cluster #2 Of 10), Other	Other	7800	0.17	Functional ≤ 10μM
Z80435-1-O	RT-112 (cluster #1 Of 1), Other	Other	220	0.22	Functional ≤ 10μM
Z80436-1-O	RT-4 (cluster #1 Of 1), Other	Other	1330	0.20	Functional ≤ 10μM
Z80473-1-O	SISO (cluster #1 Of 2), Other	Other	150	0.23	Functional ≤ 10μM
Z80475-1-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other	Other	300	0.22	Functional ≤ 10μM
Z80482-1-O	SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other	Other	5720	0.17	Functional ≤ 10μM
Z80485-1-O	SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other	Other	850	0.20	Functional ≤ 10μM
Z80490-3-O	SK-MES-1 (cluster #3 Of 4), Other	Other	2500	0.19	Functional ≤ 10μM
Z80491-2-O	SK-N-MC (Neuroepithelioma Cells) (cluster #2 Of 4), Other	Other	275	0.22	Functional ≤ 10μM
Z80493-2-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other	Other	4900	0.18	Functional ≤ 10μM
Z80546-1-O	TERT-RPE1 (Retinal Pigmented Epithelial Cells) (cluster #1 Of 1), Other	Other	90	0.23	Functional ≤ 10μM
Z80548-4-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #4 Of 5), Other	Other	2160	0.19	Functional ≤ 10μM
Z80559-1-O	U251 (cluster #1 Of 3), Other	Other	500	0.21	Functional ≤ 10μM
Z80600-2-O	XF498 (Glioma Cells) (cluster #2 Of 2), Other	Other	3480	0.18	Functional ≤ 10μM
Z80601-1-O	XRS6 (cluster #1 Of 1), Other	Other	140	0.23	Functional ≤ 10μM
Z80604-1-O	YAPC (cluster #1 Of 2), Other	Other	1320	0.20	Functional ≤ 10μM
Z80608-1-O	ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other	Other	240	0.22	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	9980	0.17	Functional ≤ 10μM
Z80712-2-O	T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other	Other	160	0.23	Functional ≤ 10μM
Z80819-1-O	J774.2 (cluster #1 Of 1), Other	Other	3667	0.18	Functional ≤ 10μM
Z80846-1-O	F460pv8/eto Cell Line (cluster #1 Of 2), Other	Other	740	0.20	Functional ≤ 10μM
Z80852-1-O	A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other	Other	591	0.21	Functional ≤ 10μM
Z80866-1-O	GLC4 Cell Line (cluster #1 Of 1), Other	Other	820	0.20	Functional ≤ 10μM
Z80889-1-O	NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	1590	0.19	Functional ≤ 10μM
Z80896-1-O	NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other	Other	1192	0.20	Functional ≤ 10μM
Z80901-1-O	HaCaT (Keratinocytes) (cluster #1 Of 2), Other	Other	550	0.21	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	9500	0.17	Functional ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	4900	0.18	Functional ≤ 10μM
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	90	0.23	Functional ≤ 10μM
Z81043-1-O	N592 (cluster #1 Of 2), Other	Other	500	0.21	Functional ≤ 10μM
Z81054-1-O	SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other	Other	3250	0.18	Functional ≤ 10μM
Z81065-1-O	IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	985	0.20	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	160	0.23	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	800	0.20	Functional ≤ 10μM
Z81126-1-O	KYSE-150 Cell Line (cluster #1 Of 1), Other	Other	700	0.21	Functional ≤ 10μM
Z81128-1-O	KYSE-520 Cell Line (cluster #1 Of 1), Other	Other	410	0.21	Functional ≤ 10μM
Z81130-1-O	KYSE-70 Cell Line (cluster #1 Of 1), Other	Other	790	0.20	Functional ≤ 10μM
Z81160-1-O	Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other	Other	180	0.22	Functional ≤ 10μM
Z81244-1-O	J774 (Macrophage Cells) (cluster #1 Of 1), Other	Other	577	0.21	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	8930	0.17	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	700	0.21	Functional ≤ 10μM
Z81280-1-O	NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	240	0.22	Functional ≤ 10μM
Z81284-1-O	NCI-H647 (cluster #1 Of 2), Other	Other	80	0.24	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	900	0.20	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 4), Other	Other	300	0.22	ADME/T ≤ 10μM
Z80291-1-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other	Other	3930	0.18	ADME/T ≤ 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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.70	-7.49	-18.52	3	13	0	160	588.562	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Sigma Aldrich (Building Blocks)

  • B8435|SIGMA

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50420-1-O	Trypanosoma Brucei Brucei (cluster #1 Of 7), Other	Other	2	0.25	Functional ≤ 10μM
Z50422-3-O	Entamoeba Histolytica (cluster #3 Of 5), Other	Other	5000	0.15	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	8	0.24	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	16	0.23	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 4), Other	Other	1480	0.17	ADME/T ≤ 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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.49	15.51	-129.88	5	8	3	78	686.708	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	8.49	12.84	-32.97	3	8	1	76	684.692	12	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• KeyOrganics Bioactives

  • KS-5148

• Molcan

  • mitomycin-c-str

• NCI Diversity 3

  • 26980

• Toronto Research Chemicals

  • M371900

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-5-O	Homo Sapiens (cluster #5 Of 9), Other	Other	500	0.37	Functional ≤ 10μM
Z80017-1-O	A2780cisR (Cisplatin-resistant Ovarian Carcinoma Cells) (cluster #1 Of 2), Other	Other	60	0.42	Functional ≤ 10μM
Z80055-1-O	CAKI-1 (Kidney Carcinoma Cells) (cluster #1 Of 2), Other	Other	40	0.43	Functional ≤ 10μM
Z80089-1-O	CHO-AA8 (cluster #1 Of 2), Other	Other	1	0.53	Functional ≤ 10μM
Z80114-1-O	Daudi (Burkitts Lymphoma Cells) (cluster #1 Of 4), Other	Other	450	0.37	Functional ≤ 10μM
Z80115-1-O	DC3F (cluster #1 Of 1), Other	Other	82	0.41	Functional ≤ 10μM
Z80117-1-O	DC3F/AD-II (cluster #1 Of 2), Other	Other	110	0.41	Functional ≤ 10μM
Z80125-8-O	DU-145 (Prostate Carcinoma) (cluster #8 Of 9), Other	Other	170	0.39	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	50	0.43	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	99	0.41	Functional ≤ 10μM
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	470	0.37	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	90	0.41	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	960	0.35	Functional ≤ 10μM
Z80244-3-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #3 Of 7), Other	Other	270	0.38	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	51	0.43	Functional ≤ 10μM
Z80364-1-O	P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other	Other	535	0.37	Functional ≤ 10μM
Z80367-1-O	P388/S (cluster #1 Of 1), Other	Other	48	0.43	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	1500	0.34	Functional ≤ 10μM
Z80433-1-O	RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other	Other	200	0.39	Functional ≤ 10μM
Z80475-1-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other	Other	993	0.35	Functional ≤ 10μM
Z80493-2-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other	Other	200	0.39	Functional ≤ 10μM
Z80526-1-O	SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	7	0.48	Functional ≤ 10μM
Z80647-1-O	833K Cell Line (cluster #1 Of 1), Other	Other	328	0.38	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	4500	0.31	Functional ≤ 10μM
Z80712-2-O	T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other	Other	400	0.37	Functional ≤ 10μM
Z80768-1-O	CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other	Other	40	0.43	Functional ≤ 10μM
Z80776-1-O	Clone 62 Cell Line (cluster #1 Of 1), Other	Other	1500	0.34	Functional ≤ 10μM
Z80888-1-O	H2987 Cell Line (cluster #1 Of 1), Other	Other	1600	0.34	Functional ≤ 10μM
Z80951-1-O	NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other	Other	1700	0.34	Functional ≤ 10μM
Z81017-1-O	WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	10	0.47	Functional ≤ 10μM
Z81020-2-O	HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other	Other	5400	0.31	Functional ≤ 10μM
Z81034-2-O	A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other	Other	50	0.43	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	600	0.36	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	810	0.36	Functional ≤ 10μM
Z81264-1-O	V79 (Lung Fibroblasts) (cluster #1 Of 2), Other	Other	800	0.36	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	70	0.42	Functional ≤ 10μM
Z100081-1-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other	Other	4030	0.31	ADME/T ≤ 10μM
Z81264-1-O	V79 (Lung Fibroblasts) (cluster #1 Of 2), Other	Other	400	0.37	ADME/T ≤ 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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.23	-4.19	-10.5	4	9	0	145	334.332	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.23	-4.19	-11.87	4	9	0	145	334.332	4	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• AK Scientific

  • Y0077

• APIChem

  • AC-24234

• BioSynth

  • Q-100898

• ChemMol

  • 30116832

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q862F3-1-E	Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	1400	0.36	Binding ≤ 10μM
Q862L2-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	2100	0.35	Binding ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	2100	0.35	Binding ≤ 10μM
Q862F3-1-E	Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	3500	0.33	Functional ≤ 10μM
Q862L2-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	3500	0.33	Functional ≤ 10μM
TBA1A-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	630	0.38	Functional ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	630	0.38	Functional ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	630	0.38	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	50	0.44	Functional ≤ 10μM
Z80193-1-O	L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other	Other	70	0.44	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	13	0.48	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	110	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.89	1.18	-12.38	1	5	0	57	318.369	7	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STL024432

• eMolecules

  • 483974

• Molport

  • MolPort-001-765-167

• Acros Organics

  • 16933

• Alfa-Aesar

  • L10091

And 28 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	6000	0.38	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	7580	0.38	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.77	2.78	-11.54	0	4	0	62	253.257	4	↓ MOL2 SDF SMILES Flexibase

Analogs

4212843

607790

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK801462

• Vitas-M BB

  • BBL010108

• Molport

  • MolPort-001-785-612

• Acros Organics

  • 22712

• Active BioPharma

  • 816

And 53 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q862F3-2-E	Tubulin Alpha Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	2500	0.27	Binding ≤ 10μM
Q862L2-2-E	Tubulin Alpha-1 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	2500	0.27	Binding ≤ 10μM
TBA1A-1-E	Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	5750	0.25	Binding ≤ 10μM
TBA4A-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	2700	0.27	Binding ≤ 10μM
TBB-1-E	Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	1260	0.28	Binding ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	800	0.29	Binding ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	780	0.29	Binding ≤ 10μM
TBB3-1-E	Tubulin Beta-3 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	5750	0.25	Binding ≤ 10μM
TBB4A-1-E	Tubulin Beta-4 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	500	0.30	Binding ≤ 10μM
TBB4B-1-E	Tubulin Beta-2 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	500	0.30	Binding ≤ 10μM
TBB5-1-E	Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	5750	0.25	Binding ≤ 10μM
TBB8-1-E	Tubulin Beta-8 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	500	0.30	Binding ≤ 10μM
TBG1-1-E	Tubulin Gamma-1 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	5750	0.25	Binding ≤ 10μM
Q862F3-1-E	Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	8700	0.24	Functional ≤ 10μM
Q862L2-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	8700	0.24	Functional ≤ 10μM
TBA1A-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	800	0.29	Functional ≤ 10μM
TBA4A-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.28	Functional ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	800	0.29	Functional ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	8700	0.24	Functional ≤ 10μM
TBB3-1-E	Tubulin Beta-3 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	4200	0.26	Functional ≤ 10μM
TBB4A-1-E	Tubulin Beta-4 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	4200	0.26	Functional ≤ 10μM
TBB4B-1-E	Tubulin Beta-2 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	4200	0.26	Functional ≤ 10μM
TBB5-1-E	Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	3300	0.26	Functional ≤ 10μM
TBB8-1-E	Tubulin Beta-8 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	4200	0.26	Functional ≤ 10μM
Z101682-1-O	BK Polyomavirus (cluster #1 Of 2), Other	Other	22	0.37	Functional ≤ 10μM
Z103203-1-O	A375 (cluster #1 Of 3), Other	Other	20	0.37	Functional ≤ 10μM
Z103205-1-O	A431 (cluster #1 Of 4), Other	Other	53	0.35	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	10000	0.24	Functional ≤ 10μM
Z50590-1-O	Sus Scrofa (cluster #1 Of 1), Other	Other	1400	0.28	Functional ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	18	0.37	Functional ≤ 10μM
Z80002-1-O	1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	12	0.38	Functional ≤ 10μM
Z80024-1-O	A9 (Fibroblast Cells) (cluster #1 Of 3), Other	Other	14	0.38	Functional ≤ 10μM
Z80025-1-O	ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	40	0.36	Functional ≤ 10μM
Z80035-1-O	B16 (Melanoma Cells) (cluster #1 Of 7), Other	Other	31	0.36	Functional ≤ 10μM
Z80088-1-O	CHO (Ovarian Cells) (cluster #1 Of 4), Other	Other	220	0.32	Functional ≤ 10μM
Z80096-1-O	CHO-TAX 5-6 (cluster #1 Of 2), Other	Other	140	0.33	Functional ≤ 10μM
Z80097-1-O	CHO-VV 3-2 (cluster #1 Of 2), Other	Other	620	0.30	Functional ≤ 10μM
Z80120-1-O	DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	190	0.32	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	10	0.39	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	53	0.35	Functional ≤ 10μM
Z80164-1-O	HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other	Other	1	0.43	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	22	0.37	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	7	0.39	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	7	0.39	Functional ≤ 10μM
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	6	0.40	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	1900	0.28	Functional ≤ 10μM
Z80244-4-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other	Other	7	0.39	Functional ≤ 10μM
Z80269-1-O	MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	15	0.38	Functional ≤ 10μM
Z80354-1-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	800	0.29	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	10	0.39	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	33	0.36	Functional ≤ 10μM
Z80414-1-O	Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other	Other	14	0.38	Functional ≤ 10μM
Z80427-1-O	RKO (Colon Carcinoma) (cluster #1 Of 1), Other	Other	20	0.37	Functional ≤ 10μM
Z80466-1-O	SF268 (cluster #1 Of 4), Other	Other	50	0.35	Functional ≤ 10μM
Z80475-1-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other	Other	5	0.40	Functional ≤ 10μM
Z80493-2-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other	Other	71	0.35	Functional ≤ 10μM
Z80526-1-O	SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	30	0.36	Functional ≤ 10μM
Z80566-1-O	U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other	Other	5	0.40	Functional ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 7), Other	Other	390	0.31	Functional ≤ 10μM
Z80608-1-O	ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other	Other	6	0.40	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	45	0.35	Functional ≤ 10μM
Z80711-1-O	NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	1113	0.29	Functional ≤ 10μM
Z80712-2-O	T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other	Other	9	0.39	Functional ≤ 10μM
Z80720-1-O	Burkitts Lymphoma Cells (cluster #1 Of 1), Other	Other	50	0.35	Functional ≤ 10μM
Z80819-1-O	J774.2 (cluster #1 Of 1), Other	Other	52	0.35	Functional ≤ 10μM
Z80852-1-O	A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other	Other	3	0.41	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	8	0.39	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	40	0.36	Functional ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	50	0.35	Functional ≤ 10μM
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	70	0.35	Functional ≤ 10μM
Z81054-2-O	SF-268 (Glioblastoma Cells) (cluster #2 Of 3), Other	Other	50	0.35	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	17	0.38	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	6	0.40	Functional ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other	Other	20	0.37	Functional ≤ 10μM
Z81244-1-O	J774 (Macrophage Cells) (cluster #1 Of 1), Other	Other	93	0.34	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	7	0.39	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	39	0.36	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	70	0.35	Functional ≤ 10μM
Z81281-1-O	NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 5), Other	Other	13	0.38	Functional ≤ 10μM
Z81283-1-O	NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other	Other	14	0.38	Functional ≤ 10μM
Z81331-1-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	14	0.38	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	140	0.33	Functional ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 3), Other	Other	530	0.30	ADME/T ≤ 10μM
Z80608-1-O	ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 1), Other	Other	522	0.30	ADME/T ≤ 10μM
Z80897-1-O	H9 (T-lymphoid Cells) (cluster #1 Of 2), Other	Other	10	0.39	ADME/T ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 2), Other	Other	3	0.41	ADME/T ≤ 10μM
Z81244-1-O	J774 (Macrophage Cells) (cluster #1 Of 3), Other	Other	210	0.32	ADME/T ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	2	0.42	ADME/T ≤ 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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.10	7.99	-20.74	1	7	0	83	399.443	5	↓ MOL2 SDF SMILES Flexibase

Analogs

8860523

14255579

17654196

38143169

43379726

Draw Identity 99% 90% 80% 70%

Vendors

• BioSynth

  • O-0318

• Cayman Chemical

  • 60912

• Sigma Aldrich (Building Blocks)

  • O9262|SIGMA
  • SML0332|SIGMA

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PTAFR-2-E	Platelet Activating Factor Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	1800	0.23	Functional ≤ 10μM
Z50417-1-O	Leishmania Infantum (cluster #1 Of 4), Other	Other	820	0.24	Functional ≤ 10μM
Z50607-9-O	Human Immunodeficiency Virus 1 (cluster #9 Of 10), Other	Other	920	0.24	Functional ≤ 10μM
Z80156-3-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #3 Of 12), Other	Other	260	0.26	Functional ≤ 10μM
Z80156-3-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #3 Of 12), Other	Other	6100	0.21	Functional ≤ 10μM
Z80166-2-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #2 Of 12), Other	Other	2000	0.23	Functional ≤ 10μM
Z80186-3-O	K562 (Erythroleukemia Cells) (cluster #3 Of 11), Other	Other	6100	0.21	Functional ≤ 10μM
Z80678-1-O	AMML Cell Line (cluster #1 Of 1), Other	Other	1350	0.23	Functional ≤ 10μM
Z80678-1-O	AMML Cell Line (cluster #1 Of 1), Other	Other	3300	0.22	Functional ≤ 10μM
Z80777-1-O	CML/BC Cell Line (cluster #1 Of 1), Other	Other	250	0.26	Functional ≤ 10μM
Z80777-1-O	CML/BC Cell Line (cluster #1 Of 1), Other	Other	1500	0.23	Functional ≤ 10μM
Z81245-2-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #2 Of 6), Other	Other	3000	0.22	Functional ≤ 10μM
Z81252-2-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #2 Of 11), Other	Other	5000	0.21	Functional ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 4), Other	Other	4960	0.21	ADME/T ≤ 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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.81	18.9	-48.04	0	7	0	77	523.736	27	↓ MOL2 SDF SMILES Flexibase

Analogs

17654196

38143169

43379726

43379728

8195621

Draw Identity 99% 90% 80% 70%

Vendors

• BioSynth

  • O-0318

• Cayman Chemical

  • 60912

• Sigma Aldrich (Building Blocks)

  • O9262|SIGMA
  • SML0332|SIGMA

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PTAFR-2-E	Platelet Activating Factor Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	1800	0.23	Functional ≤ 10μM
Z50417-1-O	Leishmania Infantum (cluster #1 Of 4), Other	Other	820	0.24	Functional ≤ 10μM
Z50607-9-O	Human Immunodeficiency Virus 1 (cluster #9 Of 10), Other	Other	920	0.24	Functional ≤ 10μM
Z80156-3-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #3 Of 12), Other	Other	260	0.26	Functional ≤ 10μM
Z80156-3-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #3 Of 12), Other	Other	6100	0.21	Functional ≤ 10μM
Z80166-2-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #2 Of 12), Other	Other	2000	0.23	Functional ≤ 10μM
Z80186-3-O	K562 (Erythroleukemia Cells) (cluster #3 Of 11), Other	Other	6100	0.21	Functional ≤ 10μM
Z80678-1-O	AMML Cell Line (cluster #1 Of 1), Other	Other	1350	0.23	Functional ≤ 10μM
Z80678-1-O	AMML Cell Line (cluster #1 Of 1), Other	Other	3300	0.22	Functional ≤ 10μM
Z80777-1-O	CML/BC Cell Line (cluster #1 Of 1), Other	Other	250	0.26	Functional ≤ 10μM
Z80777-1-O	CML/BC Cell Line (cluster #1 Of 1), Other	Other	1500	0.23	Functional ≤ 10μM
Z81245-2-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #2 Of 6), Other	Other	3000	0.22	Functional ≤ 10μM
Z81252-2-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #2 Of 11), Other	Other	5000	0.21	Functional ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 4), Other	Other	4960	0.21	ADME/T ≤ 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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL

Analogs

35466185

35466187

35466189

35466190

39559781

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 25718383

• Molport

  • MolPort-001-739-598

• AnalytiCon Discovery NP

  • NP-004714

Activity (Go SEA)

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	9000	0.26	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	7.77	-15.86	1	6	0	90	374.433	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Cayman Chemical

  • 10495

• Toronto Research Chemicals

  • I719800

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-4-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 12), Other	Other	850	0.42	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	950	0.42	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	1300	0.41	Functional ≤ 10μM
Z80475-2-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #2 Of 3), Other	Other	1100	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.55	5.51	-18.21	3	5	0	78	390.221	8	↓ MOL2 SDF SMILES Flexibase

Analogs

25518273

1965024

Draw Identity 99% 90% 80% 70%

Vendors

• Otava (Virtual)

  • 5448073

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	5600	0.24	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	2100	0.26	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.73	1.6	-16.36	1	6	0	66	419.477	9	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Scientific Exchange (make on demand)

  • M-412957

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-10-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #10 Of 12), Other	Other	9130	0.32	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.39	9.19	-15.06	2	4	0	49	306.394	5	↓ MOL2 SDF SMILES Flexibase

Analogs

14183047

Draw Identity 99% 90% 80% 70%

Vendors

• Otava (Virtual)

  • 5445012

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	3100	0.31	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.13	6.13	-14.97	1	6	0	66	343.379	7	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Tractus

  • TRA0027147

Activity (Go SEA)

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	320	0.31	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	1400	0.28	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	4600	0.26	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	300	0.31	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	400	0.31	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	2000	0.28	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	4500	0.26	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.83	-2.27	-22.28	1	7	0	98	386.363	4	↓ MOL2 SDF SMILES Flexibase

Analogs

5808068

6403530

1591265

Draw Identity 99% 90% 80% 70%

Vendors

• Cayman Chemical

  • 13291

• Toronto Research Chemicals

  • T795680

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	40	0.49	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	0.57	-10.15	1	4	0	47	286.327	5	↓ MOL2 SDF SMILES Flexibase

Analogs

4836280

Draw Identity 99% 90% 80% 70%

Vendors

• American Custom Chemicals Corp.

  • API0009834

• Tractus

  • TRA0071727

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	8000	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.01	0.29	-7.47	2	4	0	53	285.343	5	↓ MOL2 SDF SMILES Flexibase

Analogs

11680739

Draw Identity 99% 90% 80% 70%

Vendors

• NCI Plated 2007

  • 683863

• Toronto Research Chemicals

  • I769490
  • I769500

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PTGR1-1-E	NADP-dependent Leukotriene B4 12-hydroxydehydrogenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	55	0.56	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	73	0.56	Functional ≤ 10μM
Z80936-2-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #2 Of 4), Other	Other	55	0.56	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.36	2.58	-12.18	2	3	0	58	246.306	1	↓ MOL2 SDF SMILES Flexibase

Analogs

8629750

Draw Identity 99% 90% 80% 70%

Vendors

• American Custom Chemicals Corp.

  • API0009834

• Toronto Research Chemicals

  • T795625

• Tractus

  • TRA0071727

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	30	0.50	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	30	0.50	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.00	0.27	-7.32	2	4	0	53	285.343	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Vitas-M

  • STK164546

• eMolecules

  • 1680381

• Molport

  • MolPort-001-016-066

• Alinda

  • IBS-L0043315

• ChemBridge

  • 6056749

And 11 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	3200	0.32	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.03	7.93	-9.95	0	5	0	48	327.38	4	↓ MOL2 SDF SMILES Flexibase