ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80035-2-O	B16 (Melanoma Cells) (cluster #2 Of 7), Other	Other	8000	0.42	Functional ≤ 10μM
Z80088-3-O	CHO (Ovarian Cells) (cluster #3 Of 4), Other	Other	7600	0.42	Functional ≤ 10μM
Z80096-2-O	CHO-TAX 5-6 (cluster #2 Of 2), Other	Other	3100	0.45	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	9100	0.42	Functional ≤ 10μM
Z80186-11-O	K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other	Other	3600	0.45	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	3300	0.45	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	4100	0.44	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	5200	0.44	Functional ≤ 10μM
Z80532-3-O	T-24 (Bladder Carcinoma Cells) (cluster #3 Of 6), Other	Other	6300	0.43	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	6200	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)	3.76	-1.33	-9.94	2	3	0	41	254.761	4	↓ MOL2 SDF SMILES Flexibase

1736111

Analogs

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Vendors

Otava (Virtual)
- 10017123

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80035-2-O	B16 (Melanoma Cells) (cluster #2 Of 7), Other	Other	6300	0.43	Functional ≤ 10μM
Z80088-3-O	CHO (Ovarian Cells) (cluster #3 Of 4), Other	Other	7200	0.42	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	5500	0.43	Functional ≤ 10μM
Z80186-11-O	K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other	Other	3000	0.45	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	3000	0.45	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	6200	0.43	Functional ≤ 10μM
Z80224-13-O	MCF7 (Breast Carcinoma Cells) (cluster #13 Of 14), Other	Other	7300	0.42	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	5300	0.43	Functional ≤ 10μM
Z81252-10-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #10 Of 11), Other	Other	6100	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)	3.23	-2.34	-10.99	2	3	0	41	248.713	3	↓ MOL2 SDF SMILES Flexibase

1623474

Analogs

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Vendors

NCI Plated 2007
- 162081

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80088-3-O	CHO (Ovarian Cells) (cluster #3 Of 4), Other	Other	10000	0.44	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	10000	0.44	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	5500	0.46	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	5000	0.46	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	5100	0.46	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	7300	0.45	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	10000	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)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.47	-2.61	-10.36	2	3	0	41	238.718	3	↓ MOL2 SDF SMILES Flexibase

2022074

Analogs

5735314
5751594

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And 39 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPA1-4-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 5), Eukaryotic	Eukaryotes	10000	0.64	Binding ≤ 10μM
CP2E1-1-E	Cytochrome P450 2E1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	9980	0.64	ADME/T ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	9800	0.64	Functional ≤ 10μM
Z80712-4-O	T47D (Breast Carcinoma Cells) (cluster #4 Of 7), Other	Other	9700	0.64	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)	3.41	5.69	-2.35	0	1	0	12	163.245	3	↓ MOL2 SDF SMILES Flexibase

1699664

Analogs

1704141

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Vendors

NCI Plated 2007
- 107545
Otava (Virtual)
- 10017083

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80088-3-O	CHO (Ovarian Cells) (cluster #3 Of 4), Other	Other	6400	0.48	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	6400	0.48	Functional ≤ 10μM
Z80186-11-O	K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other	Other	2500	0.52	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	2700	0.52	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	3200	0.51	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	5200	0.49	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	5000	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.97	-2.01	-10.08	2	3	0	41	226.707	4	↓ MOL2 SDF SMILES Flexibase

27759838

Analogs

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Vendors

Otava (Virtual)
- 10017158

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-11-O	K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other	Other	10000	0.47	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	8800	0.47	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	8800	0.47	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	8600	0.47	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)	2.88	4.75	-13.93	2	3	0	41	226.707	3	↓ MOL2 SDF SMILES Flexibase

27757740

Analogs

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Vendors

Otava (Virtual)
- 9033141

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80088-3-O	CHO (Ovarian Cells) (cluster #3 Of 4), Other	Other	8700	0.47	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	5400	0.49	Functional ≤ 10μM
Z80186-11-O	K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other	Other	3500	0.51	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	3800	0.51	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	3500	0.51	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	4200	0.50	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	7200	0.48	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)	2.88	4.75	-14.02	2	3	0	41	226.707	3	↓ MOL2 SDF SMILES Flexibase

58222

Analogs

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And 27 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	7500	0.51	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	5800	0.52	Functional ≤ 10μM
Z80418-1-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #1 Of 9), Other	Other	3199	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)	1.56	1.48	-8.47	2	4	0	67	194.186	3	↓ MOL2 SDF SMILES Flexibase

4071506

Analogs

4536555
5328345
5662601
5662834
29400694

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And 11 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	7200	0.36	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	1600	0.41	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	4700	0.37	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	4500	0.37	Functional ≤ 10μM
Z80682-7-O	A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other	Other	5600	0.37	Functional ≤ 10μM
Z81335-1-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	9200	0.35	Functional ≤ 10μM
Z80166-2-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	5050	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.09	1.59	-34.58	1	4	1	43	269.324	3	↓ MOL2 SDF SMILES Flexibase

27747733

Analogs

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Vendors

Otava (Virtual)
- 10016986

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-11-O	K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other	Other	10000	0.41	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	10000	0.41	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	10000	0.41	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)	3.92	6.41	-13.57	2	3	0	41	254.761	6	↓ MOL2 SDF SMILES Flexibase

13558395

Analogs

1539879

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Vendors

Otava (Virtual)
- 10016974

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80035-2-O	B16 (Melanoma Cells) (cluster #2 Of 7), Other	Other	4700	0.47	Functional ≤ 10μM
Z80088-3-O	CHO (Ovarian Cells) (cluster #3 Of 4), Other	Other	3200	0.48	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	5000	0.46	Functional ≤ 10μM
Z80186-11-O	K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other	Other	1900	0.50	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	2000	0.50	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	1000	0.53	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	4700	0.47	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	2100	0.50	Functional ≤ 10μM
Z80532-3-O	T-24 (Bladder Carcinoma Cells) (cluster #3 Of 6), Other	Other	3600	0.48	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	2500	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.56	5.37	-9.95	2	3	0	41	240.734	4	↓ MOL2 SDF SMILES Flexibase

6716462

Analogs

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Vendors

Otava (Virtual)
- 10017171

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80088-3-O	CHO (Ovarian Cells) (cluster #3 Of 4), Other	Other	4800	0.53	Functional ≤ 10μM
Z80096-2-O	CHO-TAX 5-6 (cluster #2 Of 2), Other	Other	6100	0.52	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	6000	0.52	Functional ≤ 10μM
Z80186-11-O	K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other	Other	6200	0.52	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	3800	0.54	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	5400	0.53	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	5400	0.53	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	5700	0.52	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)	3.13	-3.3	-9.58	2	3	0	41	324.549	3	↓ MOL2 SDF SMILES Flexibase

4214836

Analogs

44136166
3954552

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Popular Name: Amonafide Amonafide

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Vendors

And 7 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z103203-1-O	A375 (cluster #1 Of 3), Other	Other	7510	0.34	Functional ≤ 10μM
Z80156-10-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #10 Of 12), Other	Other	1630	0.39	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	4670	0.36	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	625	0.41	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	3500	0.36	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	9000	0.34	Functional ≤ 10μM
Z80354-1-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	2180	0.38	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	4560	0.36	Functional ≤ 10μM
Z80390-3-O	PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other	Other	6380	0.35	Functional ≤ 10μM
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other	Other	4800	0.35	Functional ≤ 10μM
Z81017-2-O	WiDr (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	2200	0.38	Functional ≤ 10μM
Z81020-4-O	HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other	Other	6450	0.35	Functional ≤ 10μM
Z81024-2-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #2 Of 8), Other	Other	7800	0.34	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	680	0.41	Functional ≤ 10μM
Z81261-1-O	UACC-375 (cluster #1 Of 1), Other	Other	2031	0.38	Functional ≤ 10μM
Z81335-1-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	8800	0.34	Functional ≤ 10μM
Z81341-1-O	Tumor Cell Lines (cluster #1 Of 1), Other	Other	2106	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.11	-0.46	-34.53	3	5	1	69	284.339	3	↓ MOL2 SDF SMILES Flexibase

3990465

Analogs

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Vendors

American Custom Chemicals Corp.
- API0013756

Activity (Go SEA)

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

1115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Chlorambucil Chlorambucil

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z103203-1-O	A375 (cluster #1 Of 3), Other	Other	2580	0.41	Functional ≤ 10μM
Z103204-1-O	A427 (cluster #1 Of 4), Other	Other	9500	0.37	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	10000	0.37	Functional ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	5800	0.39	Functional ≤ 10μM
Z80035-2-O	B16 (Melanoma Cells) (cluster #2 Of 7), Other	Other	5100	0.39	Functional ≤ 10μM
Z80089-1-O	CHO-AA8 (cluster #1 Of 2), Other	Other	36	0.55	Functional ≤ 10μM
Z80113-1-O	Daoy (Medulloblastoma Cells) (cluster #1 Of 2), Other	Other	1360	0.43	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	3000	0.41	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	9000	0.37	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	4500	0.39	Functional ≤ 10μM
Z80231-2-O	MCF7S (Breast Carcinoma Cells) (cluster #2 Of 2), Other	Other	1700	0.43	Functional ≤ 10μM
Z80244-4-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other	Other	790	0.45	Functional ≤ 10μM
Z80285-2-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other	Other	6300	0.38	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	7500	0.38	Functional ≤ 10μM
Z80578-1-O	UV4 (cluster #1 Of 1), Other	Other	600	0.46	Functional ≤ 10μM
Z80768-1-O	CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other	Other	7900	0.38	Functional ≤ 10μM
Z81017-5-O	WiDr (Colon Adenocarcinoma Cells) (cluster #5 Of 5), Other	Other	7130	0.38	Functional ≤ 10μM
Z81235-1-O	M4Beu Cell Line (cluster #1 Of 1), Other	Other	5100	0.39	Functional ≤ 10μM
Z80362-2-O	P388 (Lymphoma Cells) (cluster #2 Of 2), Other	Other	6750	0.38	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	10.01	-47.87	0	3	-1	43	303.209	9	↓ MOL2 SDF SMILES Flexibase

13452167

Analogs

Draw Identity 99% 90% 80% 70%

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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

1673

Analogs

1661

Draw Identity 99% 90% 80% 70%

Popular Name: Melphalan Melphalan

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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
Z103204-1-O	A427 (cluster #1 Of 4), Other	Other	5130	0.39	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	10000	0.37	Functional ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	3240	0.40	Functional ≤ 10μM
Z80008-2-O	5637 (Epithelial Bladder Carcinoma Cells) (cluster #2 Of 3), Other	Other	310	0.48	Functional ≤ 10μM
Z80035-2-O	B16 (Melanoma Cells) (cluster #2 Of 7), Other	Other	2200	0.42	Functional ≤ 10μM
Z80064-7-O	CCRF-CEM (T-cell Leukemia) (cluster #7 Of 9), Other	Other	6170	0.38	Functional ≤ 10μM
Z80112-1-O	DAN-G (cluster #1 Of 2), Other	Other	2650	0.41	Functional ≤ 10μM
Z80156-4-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 12), Other	Other	2040	0.42	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	981	0.44	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	4900	0.39	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	5700	0.39	Functional ≤ 10μM
Z80231-2-O	MCF7S (Breast Carcinoma Cells) (cluster #2 Of 2), Other	Other	300	0.48	Functional ≤ 10μM
Z80285-2-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other	Other	3240	0.40	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	220	0.49	Functional ≤ 10μM
Z80473-1-O	SISO (cluster #1 Of 2), Other	Other	1000	0.44	Functional ≤ 10μM
Z80604-1-O	YAPC (cluster #1 Of 2), Other	Other	5950	0.39	Functional ≤ 10μM
Z80807-1-O	D283 Cell Line (cluster #1 Of 1), Other	Other	6800	0.38	Functional ≤ 10μM
Z80874-3-O	CEM (T-cell Leukemia) (cluster #3 Of 7), Other	Other	2500	0.41	Functional ≤ 10μM
Z80887-1-O	H2981 Cell Line (cluster #1 Of 1), Other	Other	5000	0.39	Functional ≤ 10μM
Z81072-6-O	Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other	Other	2200	0.42	Functional ≤ 10μM
Z81235-1-O	M4Beu Cell Line (cluster #1 Of 1), Other	Other	1200	0.44	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	1900	0.42	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	5700	0.39	Functional ≤ 10μM
Z81338-1-O	T-cells (cluster #1 Of 3), Other	Other	2200	0.42	Functional ≤ 10μM
Z80874-2-O	CEM (T-cell Leukemia) (cluster #2 Of 4), Other	Other	2470	0.41	ADME/T ≤ 10μM
Z81325-1-O	SR (Leukemia Cells) (cluster #1 Of 1), Other	Other	1860	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.08	6.61	-40.9	3	4	0	71	305.205	8	↓ MOL2 SDF SMILES Flexibase

5579304

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: LS-91371 LS-91371

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Vendors

Sigma Aldrich (Building Blocks)
- F9553|SIGMA

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FNTA-1-E	Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.43	Binding ≤ 10μM
FNTA-1-E	Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.42	Binding ≤ 10μM
FNTB-1-E	Protein Farnesyltransferase Beta Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.43	Binding ≤ 10μM
FNTB-1-E	Protein Farnesyltransferase Beta Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.42	Binding ≤ 10μM
FNTA-1-E	Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.29	Functional ≤ 10μM
FNTB-1-E	Protein Farnesyltransferase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.29	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	50	0.35	Functional ≤ 10μM
Z80951-1-O	NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other	Other	1000	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)	0.47	8.41	-93.2	5	6	0	109	433.599	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.47	9.03	-87.61	5	6	-1	109	432.591	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.47	8.08	-57.51	4	6	-1	107	432.591	11	↓ MOL2 SDF SMILES Flexibase

3936873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CD437 CD437

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And 3 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
RARA-1-E	Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	6500	0.24	Binding ≤ 10μM
RARB-1-E	Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	2480	0.26	Binding ≤ 10μM
RARG-1-E	Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	77	0.33	Binding ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	280	0.31	Functional ≤ 10μM
Z80135-1-O	F9 (cluster #1 Of 1), Other	Other	33	0.35	Functional ≤ 10μM
Z80140-1-O	GBM (cluster #1 Of 1), Other	Other	550	0.29	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	490	0.29	Functional ≤ 10μM
Z80250-1-O	Me665/2/21 (cluster #1 Of 1), Other	Other	420	0.30	Functional ≤ 10μM
Z80306-1-O	NB-4 (Promyelocytic Leukemia Cells) (cluster #1 Of 1), Other	Other	400	0.30	Functional ≤ 10μM
Z80354-1-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	130	0.32	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	430	0.30	Functional ≤ 10μM
Z80449-1-O	SAOS-2 (Osteosarcoma Cells) (cluster #1 Of 1), Other	Other	670	0.29	Functional ≤ 10μM
Z80561-1-O	U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other	Other	440	0.30	Functional ≤ 10μM
Z80852-1-O	A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other	Other	510	0.29	Functional ≤ 10μM
Z80928-6-O	HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other	Other	680	0.29	Functional ≤ 10μM
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	430	0.30	Functional ≤ 10μM
Z81065-1-O	IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	350	0.30	Functional ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other	Other	320	0.30	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.63	13.65	-51.5	1	3	-1	60	397.494	3	↓ MOL2 SDF SMILES Flexibase

3874496

Analogs

34659298

Draw Identity 99% 90% 80% 70%

Popular Name: Niclosamide Niclosamide

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Vendors

And 42 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2-1-E	Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.33	Binding ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.33	Binding ≤ 10μM
STAT3-1-E	Signal Transducer And Activator Of Transcription 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	250	0.44	Binding ≤ 10μM
Z100499-1-O	SARS Coronavirus (cluster #1 Of 2), Other	Other	100	0.47	Functional ≤ 10μM
Z103205-1-O	A431 (cluster #1 Of 4), Other	Other	8800	0.34	Functional ≤ 10μM
Z50380-1-O	Mycobacterium Smegmatis (cluster #1 Of 4), Other	Other	6850	0.34	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	794	0.41	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	700	0.41	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	7200	0.34	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	700	0.41	Functional ≤ 10μM
Z80390-3-O	PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other	Other	400	0.43	Functional ≤ 10μM
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other	Other	400	0.43	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	1400	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)	4.54	6.79	-7.83	2	6	0	95	327.123	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.54	7.79	-39.71	1	6	-1	98	326.115	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z80211-2-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 'Z80211-2-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z80211-2-O&target.type=F10&filter.purchasability=purchasable

Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "target.name": "Z80211-2-O",        
        "target.type": "F10"        

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