ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80035-5-O	B16 (Melanoma Cells) (cluster #5 Of 7), Other	Other	280	0.35	Functional ≤ 10μM
Z80120-1-O	DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	2315	0.30	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	31	0.40	Functional ≤ 10μM
Z80342-1-O	NSCLC (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other	Other	3	0.46	Functional ≤ 10μM
Z80346-1-O	NUGC (cluster #1 Of 1), Other	Other	25	0.41	Functional ≤ 10μM
Z80585-1-O	WALKER (cluster #1 Of 1), Other	Other	500	0.34	Functional ≤ 10μM
Z80606-1-O	YOSHIDA (Sarcoma Cells) (cluster #1 Of 1), Other	Other	140	0.37	Functional ≤ 10μM
Z80900-1-O	HA22T Cell Line (cluster #1 Of 1), Other	Other	2067	0.31	Functional ≤ 10μM
Z80966-1-O	HONE1 Cell Line (cluster #1 Of 1), Other	Other	15	0.42	Functional ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	1245	0.32	Functional ≤ 10μM
Z81024-5-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other	Other	50	0.39	Functional ≤ 10μM
Z81159-1-O	Lewis Cell Line (cluster #1 Of 1), Other	Other	560	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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	14.01	-8.28	2	6	82	371.872	11	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.88	12.49	-7.73	2	6	82	371.872	11	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.88	13.82	-12.95	2	6	82	371.872	11	↓ MOL2 SDF SMILES Flexibase

13645654

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	2600	0.31	Binding ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	113	0.39	Functional ≤ 10μM
Z81024-5-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other	Other	128	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)	4.07	8.91	-13.5	0	7	0	83	345.351	7	↓ MOL2 SDF SMILES Flexibase

9252

Analogs

899213
13456778
3225

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AHR-1-E	Aryl Hydrocarbon Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	75	0.50	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	132	0.48	Binding ≤ 10μM
Q862F3-1-E	Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	1800	0.40	Functional ≤ 10μM
Q862L2-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	1800	0.40	Functional ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	3500	0.38	Functional ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	1800	0.40	Functional ≤ 10μM
TBB3-3-E	Tubulin Beta-3 Chain (cluster #3 Of 3), Eukaryotic	Eukaryotes	3500	0.38	Functional ≤ 10μM
TBB4A-3-E	Tubulin Beta-4 Chain (cluster #3 Of 3), Eukaryotic	Eukaryotes	3500	0.38	Functional ≤ 10μM
TBB4B-3-E	Tubulin Beta-2 Chain (cluster #3 Of 3), Eukaryotic	Eukaryotes	3500	0.38	Functional ≤ 10μM
TBB5-1-E	Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	3500	0.38	Functional ≤ 10μM
TBB8-3-E	Tubulin Beta-8 Chain (cluster #3 Of 3), Eukaryotic	Eukaryotes	3500	0.38	Functional ≤ 10μM
Z50591-2-O	Bos Taurus (cluster #2 Of 2), Other	Other	3800	0.38	Functional ≤ 10μM
Z80054-4-O	Caco-2 (Colon Adenocarcinoma Cells) (cluster #4 Of 4), Other	Other	80	0.50	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	240	0.46	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	54	0.51	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	120	0.48	Functional ≤ 10μM
Z80269-1-O	MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	218	0.47	Functional ≤ 10μM
Z80526-2-O	SW480 (Colon Adenocarcinoma Cells) (cluster #2 Of 6), Other	Other	300	0.46	Functional ≤ 10μM
Z80928-6-O	HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other	Other	220	0.47	Functional ≤ 10μM
Z81001-1-O	TSGH 9201 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other	Other	324	0.45	Functional ≤ 10μM
Z81024-5-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other	Other	253	0.46	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	280	0.46	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)	4.59	2.19	-7.53	0	3	0	27	270.328	5	↓ MOL2 SDF SMILES Flexibase

7280

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TBA1A-1-E	Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	4000	0.33	Binding ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	4000	0.33	Binding ≤ 10μM
Q862F3-1-E	Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.37	Functional ≤ 10μM
Q862L2-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.37	Functional ≤ 10μM
TBA1A-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	0.40	Functional ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	0.40	Functional ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.37	Functional ≤ 10μM
Z50591-2-O	Bos Taurus (cluster #2 Of 2), Other	Other	1000	0.37	Functional ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	5	0.51	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	12	0.48	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	8	0.49	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	4	0.51	Functional ≤ 10μM
Z80269-1-O	MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	5	0.51	Functional ≤ 10μM
Z80555-1-O	TSGH (cluster #1 Of 1), Other	Other	8	0.49	Functional ≤ 10μM
Z80792-1-O	Colon 26 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	3	0.52	Functional ≤ 10μM
Z80928-6-O	HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other	Other	269	0.40	Functional ≤ 10μM
Z81001-1-O	TSGH 9201 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other	Other	7	0.50	Functional ≤ 10μM
Z81024-5-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other	Other	9	0.49	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	8	0.49	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	1	0.55	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	45	0.45	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	45	0.45	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)	3.60	1.02	-9.26	2	5	0	62	315.369	6	↓ MOL2 SDF SMILES Flexibase

1658271

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80164-5-O	HT-1080 (Fibrosarcoma Cells) (cluster #5 Of 6), Other	Other	1900	0.47	Functional ≤ 10μM
Z80224-11-O	MCF7 (Breast Carcinoma Cells) (cluster #11 Of 14), Other	Other	6600	0.43	Functional ≤ 10μM
Z80355-1-O	OVCAR-4 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	1400	0.48	Functional ≤ 10μM
Z81024-5-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other	Other	5100	0.44	Functional ≤ 10μM
Z81034-7-O	A2780 (Ovarian Carcinoma Cells) (cluster #7 Of 10), Other	Other	400	0.53	Functional ≤ 10μM
Z81072-4-O	Jurkat (Acute Leukemic T-cells) (cluster #4 Of 10), Other	Other	350	0.53	Functional ≤ 10μM
Z81247-9-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #9 Of 9), Other	Other	2500	0.46	Functional ≤ 10μM
Z81252-7-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other	Other	2400	0.46	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)	5.03	2.82	-4.03	0	0	0	0	278.467	6	↓ MOL2 SDF SMILES Flexibase

1233882

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	1690	0.31	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	2430	0.30	Functional ≤ 10μM
Z80186-2-O	K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other	Other	1830	0.31	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	2500	0.30	Functional ≤ 10μM
Z80354-4-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other	Other	2320	0.30	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	3800	0.29	Functional ≤ 10μM
Z81024-5-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other	Other	1860	0.31	Functional ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other	Other	3400	0.29	Functional ≤ 10μM
Z81252-1-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other	Other	1600	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.48	9.1	-14.82	0	5	0	54	354.402	8	↓ MOL2 SDF SMILES Flexibase

3990465

Analogs

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Vendors

American Custom Chemicals Corp.
- API0013756

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
D3ZWV0-1-E	Retinoic Acid Receptor Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.35	Binding ≤ 10μM
Q499N1-1-E	Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	200	0.33	Binding ≤ 10μM
RARA-1-E	Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	200	0.33	Binding ≤ 10μM
RARB-1-E	Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.33	Binding ≤ 10μM
RARG-1-E	Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	100	0.35	Binding ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	100	0.35	Functional ≤ 10μM
Z80140-1-O	GBM (cluster #1 Of 1), Other	Other	180	0.34	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	150	0.34	Functional ≤ 10μM
Z80250-1-O	Me665/2/21 (cluster #1 Of 1), Other	Other	250	0.33	Functional ≤ 10μM
Z80306-1-O	NB-4 (Promyelocytic Leukemia Cells) (cluster #1 Of 1), Other	Other	82	0.35	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	210	0.33	Functional ≤ 10μM
Z80449-1-O	SAOS-2 (Osteosarcoma Cells) (cluster #1 Of 1), Other	Other	250	0.33	Functional ≤ 10μM
Z80561-1-O	U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other	Other	260	0.33	Functional ≤ 10μM
Z80852-1-O	A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other	Other	250	0.33	Functional ≤ 10μM
Z80928-6-O	HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other	Other	320	0.32	Functional ≤ 10μM
Z81024-5-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other	Other	190	0.34	Functional ≤ 10μM
Z81034-3-O	A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other	Other	100	0.35	Functional ≤ 10μM
Z81065-3-O	IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #3 Of 3), Other	Other	230	0.33	Functional ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other	Other	120	0.35	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)	6.53	0.19	-51.44	1	3	-1	60	373.472	4	↓ MOL2 SDF SMILES Flexibase

5900

Analogs

1591265
1591410
1611146
1612318
1616881

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Popular Name: DNC006905 DNC006905

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Vendors

Chembo Pharma
- KB-214995

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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	1300	0.37	Binding ≤ 10μM
Q862L2-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	1300	0.37	Binding ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.43	Binding ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.37	Binding ≤ 10μM
Q862F3-1-E	Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	2200	0.36	Functional ≤ 10μM
Q862L2-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	2200	0.36	Functional ≤ 10μM
TBA1A-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	1300	0.37	Functional ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	1500	0.37	Functional ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	2200	0.36	Functional ≤ 10μM
TBB3-3-E	Tubulin Beta-3 Chain (cluster #3 Of 3), Eukaryotic	Eukaryotes	1500	0.37	Functional ≤ 10μM
TBB4A-3-E	Tubulin Beta-4 Chain (cluster #3 Of 3), Eukaryotic	Eukaryotes	1500	0.37	Functional ≤ 10μM
TBB4B-3-E	Tubulin Beta-2 Chain (cluster #3 Of 3), Eukaryotic	Eukaryotes	1500	0.37	Functional ≤ 10μM
TBB5-1-E	Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	1500	0.37	Functional ≤ 10μM
TBB8-3-E	Tubulin Beta-8 Chain (cluster #3 Of 3), Eukaryotic	Eukaryotes	1500	0.37	Functional ≤ 10μM
Z50591-2-O	Bos Taurus (cluster #2 Of 2), Other	Other	2500	0.36	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	13	0.50	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	15	0.50	Functional ≤ 10μM
Z80269-1-O	MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	17	0.49	Functional ≤ 10μM
Z80928-6-O	HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other	Other	20	0.49	Functional ≤ 10μM
Z81001-1-O	TSGH 9201 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other	Other	20	0.49	Functional ≤ 10μM
Z81024-5-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other	Other	60	0.46	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	16	0.50	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	9	0.51	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)	4.18	2.94	-9.07	0	4	0	36	300.354	6	↓ MOL2 SDF SMILES Flexibase

864604

Analogs

39291166

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Vendors

Scientific Exchange
- POD_45/0054

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81024-5-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other	Other	6740	0.28	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	4500	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)	3.47	9.38	-17.1	0	5	0	54	354.402	8	↓ MOL2 SDF SMILES Flexibase

13452167

Analogs

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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	1700	0.35	Binding ≤ 10μM
Q862L2-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	1700	0.35	Binding ≤ 10μM
TBA1A-1-E	Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	530	0.38	Binding ≤ 10μM
TBA4A-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	30	0.46	Binding ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	530	0.38	Binding ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	2900	0.34	Binding ≤ 10μM
Q25270-2-E	Beta Tubulin (cluster #2 Of 2), Eukaryotic	Eukaryotes	2000	0.35	Functional ≤ 10μM
Q862F3-1-E	Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	660	0.38	Functional ≤ 10μM
Q862L2-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	660	0.38	Functional ≤ 10μM
TBA1A-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	530	0.38	Functional ≤ 10μM
TBA4A-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	4920	0.32	Functional ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	530	0.38	Functional ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	660	0.38	Functional ≤ 10μM
TBB3-3-E	Tubulin Beta-3 Chain (cluster #3 Of 3), Eukaryotic	Eukaryotes	1400	0.36	Functional ≤ 10μM
TBB4A-3-E	Tubulin Beta-4 Chain (cluster #3 Of 3), Eukaryotic	Eukaryotes	1400	0.36	Functional ≤ 10μM
TBB4B-3-E	Tubulin Beta-2 Chain (cluster #3 Of 3), Eukaryotic	Eukaryotes	1400	0.36	Functional ≤ 10μM
TBB5-1-E	Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	1400	0.36	Functional ≤ 10μM
TBB8-3-E	Tubulin Beta-8 Chain (cluster #3 Of 3), Eukaryotic	Eukaryotes	1400	0.36	Functional ≤ 10μM
Z100495-1-O	BMEC (Brain Microvessel Endothelial Cells) (cluster #1 Of 1), Other	Other	4	0.51	Functional ≤ 10μM
Z100742-1-O	MeWo (Melanoma Cells) (cluster #1 Of 1), Other	Other	4	0.51	Functional ≤ 10μM
Z103203-1-O	A375 (cluster #1 Of 3), Other	Other	2	0.53	Functional ≤ 10μM
Z103205-1-O	A431 (cluster #1 Of 4), Other	Other	188	0.41	Functional ≤ 10μM
Z103208-1-O	AU565 (cluster #1 Of 1), Other	Other	4	0.51	Functional ≤ 10μM
Z103407-2-O	SW1990 (cluster #2 Of 2), Other	Other	250	0.40	Functional ≤ 10μM
Z50591-2-O	Bos Taurus (cluster #2 Of 2), Other	Other	2000	0.35	Functional ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	18	0.47	Functional ≤ 10μM
Z80002-1-O	1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	4	0.51	Functional ≤ 10μM
Z80013-2-O	A10 (cluster #2 Of 2), Other	Other	7	0.50	Functional ≤ 10μM
Z80025-1-O	ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	2	0.53	Functional ≤ 10μM
Z80035-5-O	B16 (Melanoma Cells) (cluster #5 Of 7), Other	Other	5	0.51	Functional ≤ 10μM
Z80064-4-O	CCRF-CEM (T-cell Leukemia) (cluster #4 Of 9), Other	Other	2	0.53	Functional ≤ 10μM
Z80071-2-O	CEM-0 (T-cell Leukemia) (cluster #2 Of 2), Other	Other	2	0.53	Functional ≤ 10μM
Z80099-3-O	COLO 205 (Colon Adenocarcinoma Cells) (cluster #3 Of 3), Other	Other	2756	0.34	Functional ≤ 10μM
Z80120-1-O	DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	36	0.45	Functional ≤ 10μM
Z80121-1-O	DMS-79 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other	Other	124	0.42	Functional ≤ 10μM
Z80125-9-O	DU-145 (Prostate Carcinoma) (cluster #9 Of 9), Other	Other	9	0.49	Functional ≤ 10μM
Z80136-2-O	FM3A (Breast Carcinoma Cells) (cluster #2 Of 6), Other	Other	42	0.45	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	4	0.51	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	94	0.43	Functional ≤ 10μM
Z80186-6-O	K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other	Other	5	0.51	Functional ≤ 10μM
Z80193-1-O	L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other	Other	8	0.49	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	3	0.52	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	8	0.49	Functional ≤ 10μM
Z80229-1-O	MCF7-DOX (Breast Carcinoma Cells) (cluster #1 Of 1), Other	Other	2	0.53	Functional ≤ 10μM
Z80254-1-O	MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other	Other	13	0.48	Functional ≤ 10μM
Z80255-2-O	MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other	Other	5	0.51	Functional ≤ 10μM
Z80269-1-O	MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	82	0.43	Functional ≤ 10μM
Z80284-3-O	MOLT-3 (T-lymphoblastic Leukemia Cells) (cluster #3 Of 3), Other	Other	9	0.49	Functional ≤ 10μM
Z80285-2-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other	Other	16	0.47	Functional ≤ 10μM
Z80353-1-O	OVCAR (cluster #1 Of 1), Other	Other	3	0.52	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	3	0.52	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	5400	0.32	Functional ≤ 10μM
Z80471-3-O	SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #3 Of 3), Other	Other	6	0.50	Functional ≤ 10μM
Z80485-3-O	SK-MEL-28 (Melanoma Cells) (cluster #3 Of 6), Other	Other	3	0.52	Functional ≤ 10μM
Z80493-2-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other	Other	6	0.50	Functional ≤ 10μM
Z80555-1-O	TSGH (cluster #1 Of 1), Other	Other	45	0.45	Functional ≤ 10μM
Z80682-7-O	A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other	Other	8	0.49	Functional ≤ 10μM
Z80697-3-O	Bel-7402 (Hepatoma Cells) (cluster #3 Of 3), Other	Other	10	0.49	Functional ≤ 10μM
Z80711-1-O	NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	2	0.53	Functional ≤ 10μM
Z80792-1-O	Colon 26 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	9	0.49	Functional ≤ 10μM
Z80798-1-O	CPT30 Cell Line (cluster #1 Of 1), Other	Other	7	0.50	Functional ≤ 10μM
Z80847-3-O	FaDu (Pharyngeal Carcinoma Cells) (cluster #3 Of 3), Other	Other	2	0.53	Functional ≤ 10μM
Z80852-2-O	A-431 (Epidermoid Carcinoma Cells) (cluster #2 Of 3), Other	Other	4	0.51	Functional ≤ 10μM
Z80874-2-O	CEM (T-cell Leukemia) (cluster #2 Of 7), Other	Other	12	0.48	Functional ≤ 10μM
Z80896-1-O	NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other	Other	2	0.53	Functional ≤ 10μM
Z80900-1-O	HA22T Cell Line (cluster #1 Of 1), Other	Other	2708	0.34	Functional ≤ 10μM
Z80928-6-O	HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other	Other	6	0.50	Functional ≤ 10μM
Z80967-2-O	Hone-1 Cell Line (cluster #2 Of 2), Other	Other	7	0.50	Functional ≤ 10μM
Z81001-1-O	TSGH 9201 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other	Other	38	0.45	Functional ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	6	0.50	Functional ≤ 10μM
Z81024-5-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other	Other	3	0.52	Functional ≤ 10μM
Z81034-3-O	A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other	Other	2	0.53	Functional ≤ 10μM
Z81057-1-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other	Other	5	0.51	Functional ≤ 10μM
Z81065-3-O	IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #3 Of 3), Other	Other	10	0.49	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	5	0.51	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	10	0.49	Functional ≤ 10μM
Z81233-2-O	M21 (Melanoma Cells) (cluster #2 Of 2), Other	Other	4	0.51	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	3	0.52	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	4	0.51	Functional ≤ 10μM
Z81252-7-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other	Other	43	0.45	Functional ≤ 10μM
Z81331-6-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #6 Of 6), Other	Other	23	0.46	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	3	0.52	Functional ≤ 10μM
Z100495-1-O	BMEC (Brain Microvessel Endothelial Cells) (cluster #1 Of 1), Other	Other	4	0.51	ADME/T ≤ 10μM
Z80013-2-O	A10 (cluster #2 Of 2), Other	Other	23	0.46	ADME/T ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other	Other	3	0.52	ADME/T ≤ 10μM
Z80608-1-O	ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 1), Other	Other	0	0.00	ADME/T ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 4), Other	Other	2	0.53	ADME/T ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 2), Other	Other	0	0.00	ADME/T ≤ 10μM
Z81057-2-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #2 Of 5), Other	Other	5	0.51	ADME/T ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	3	0.52	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.47	5.32	-10.67	1	5	0	57	316.353	6	↓ MOL2 SDF SMILES Flexibase

2162205

Analogs

2162206

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TBA1A-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	760	0.36	Functional ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	760	0.36	Functional ≤ 10μM
Z50590-1-O	Sus Scrofa (cluster #1 Of 1), Other	Other	1000	0.35	Functional ≤ 10μM
Z80186-2-O	K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other	Other	60	0.42	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	560	0.36	Functional ≤ 10μM
Z80441-1-O	RXF 944 (cluster #1 Of 1), Other	Other	700	0.36	Functional ≤ 10μM
Z81006-1-O	Human Breast 401NL Tumor Cell Line (cluster #1 Of 1), Other	Other	300	0.38	Functional ≤ 10μM
Z81024-5-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other	Other	500	0.37	Functional ≤ 10μM
Z81025-1-O	Human Lung LXF 529L Tumor Cell Line (cluster #1 Of 1), Other	Other	260	0.38	Functional ≤ 10μM
Z81026-1-O	Human Lung LXF 629L Tumor Cell Line (cluster #1 Of 1), Other	Other	130	0.40	Functional ≤ 10μM
Z81054-2-O	SF-268 (Glioblastoma Cells) (cluster #2 Of 3), Other	Other	890	0.35	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)	5.58	2.18	-10.77	0	2	0	26	312.368	2	↓ MOL2 SDF SMILES Flexibase

3816587

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Sigma Aldrich (Building Blocks)
- H4663|SIGMA

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TBA1A-1-E	Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	370	0.36	Binding ≤ 10μM
TBB-1-E	Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	370	0.36	Binding ≤ 10μM
TBA1A-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	670	0.35	Functional ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	670	0.35	Functional ≤ 10μM
Z50590-1-O	Sus Scrofa (cluster #1 Of 1), Other	Other	700	0.34	Functional ≤ 10μM
Z80186-2-O	K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other	Other	206	0.37	Functional ≤ 10μM
Z80193-1-O	L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other	Other	140	0.38	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	10	0.45	Functional ≤ 10μM
Z80364-1-O	P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other	Other	260	0.37	Functional ≤ 10μM
Z80427-1-O	RKO (Colon Carcinoma) (cluster #1 Of 1), Other	Other	60	0.40	Functional ≤ 10μM
Z80441-1-O	RXF 944 (cluster #1 Of 1), Other	Other	10	0.45	Functional ≤ 10μM
Z80493-1-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other	Other	50	0.41	Functional ≤ 10μM
Z81006-1-O	Human Breast 401NL Tumor Cell Line (cluster #1 Of 1), Other	Other	10	0.45	Functional ≤ 10μM
Z81024-5-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other	Other	70	0.40	Functional ≤ 10μM
Z81025-1-O	Human Lung LXF 529L Tumor Cell Line (cluster #1 Of 1), Other	Other	520	0.35	Functional ≤ 10μM
Z81026-1-O	Human Lung LXF 629L Tumor Cell Line (cluster #1 Of 1), Other	Other	10	0.45	Functional ≤ 10μM
Z81054-2-O	SF-268 (Glioblastoma Cells) (cluster #2 Of 3), Other	Other	50	0.41	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	90	0.39	Functional ≤ 10μM
Z81187-1-O	LT12 Tumor Cell Line (cluster #1 Of 1), Other	Other	320	0.36	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)	4.86	8.97	-14.3	1	3	0	47	328.367	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z81024-5-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 'Z81024-5-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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