ZINC 12

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	5453	0.28	Binding ≤ 10μM
RARB-1-E	Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	5353	0.28	Binding ≤ 10μM
RARG-1-E	Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	3206	0.30	Binding ≤ 10μM
RXRA-1-E	Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.40	Binding ≤ 10μM
RXRB-1-E	Retinoid X Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	25	0.41	Binding ≤ 10μM
RXRG-1-E	Retinoid X Receptor Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.44	Binding ≤ 10μM
RARA-1-E	Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.44	Functional ≤ 10μM
RARB-1-E	Retinoic Acid Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	282	0.35	Functional ≤ 10μM
RARG-1-E	Retinoic Acid Receptor Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	648	0.33	Functional ≤ 10μM
RXRA-1-E	Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	52	0.39	Functional ≤ 10μM
RXRB-1-E	Retinoid X Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.41	Functional ≤ 10μM
RXRG-1-E	Retinoid X Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	25	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)	6.81	14.56	-49.33	0	2	-1	40	347.478	3	↓ 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

3784182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Adapalene Adapalene

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And 27 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	1100	0.27	Binding ≤ 10μM
RARB-1-E	Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	34	0.34	Binding ≤ 10μM
RARG-1-E	Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	130	0.31	Binding ≤ 10μM
Z80135-1-O	F9 (cluster #1 Of 1), Other	Other	37	0.34	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.69	15.7	-51.53	0	3	-1	49	411.521	4	↓ MOL2 SDF SMILES Flexibase

1542199

Analogs

38238455
38238456

Draw Identity 99% 90% 80% 70%

Popular Name: Tazarotene Tazarotene

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And 24 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	63	0.40	Binding ≤ 10μM
RARB-1-E	Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.50	Binding ≤ 10μM
RARG-1-E	Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	40	0.41	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.05	12.41	-7.52	0	3	0	39	351.471	3	↓ MOL2 SDF SMILES Flexibase

538415

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Tamibarotene Tamibarotene

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And 19 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	78	0.38	Binding ≤ 10μM
RARA-1-E	Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.44	Functional ≤ 10μM
RARB-1-E	Retinoic Acid Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	30	0.41	Functional ≤ 10μM
RARG-1-E	Retinoic Acid Receptor Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	591	0.34	Functional ≤ 10μM
Z80156-4-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 12), Other	Other	6000	0.28	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)	5.37	11.24	-48.38	1	4	-1	69	350.438	3	↓ MOL2 SDF SMILES Flexibase

5762194

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Tractus
- TRA0132221

Activity (Go SEA)

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	580	0.32	Binding ≤ 10μM
RARB-1-E	Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	52	0.38	Binding ≤ 10μM
RARG-1-E	Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	68	0.37	Binding ≤ 10μM
Z102258-1-O	Trachea (cluster #1 Of 1), Other	Other	0	0.00	Functional ≤ 10μM
Z80135-1-O	F9 (cluster #1 Of 1), Other	Other	15	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)	7.43	3.07	-52.12	0	2	-1	40	357.473	2	↓ MOL2 SDF SMILES Flexibase

4475360

Analogs

2568233

Draw Identity 99% 90% 80% 70%

Popular Name: TTNPB TTNPB

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And 4 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	85	0.38	Binding ≤ 10μM
RARB-1-E	Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.44	Binding ≤ 10μM
RARG-1-E	Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.45	Binding ≤ 10μM
RXRA-1-E	Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.27	Binding ≤ 10μM
RARA-1-E	Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	30	0.41	Functional ≤ 10μM
RARB-1-E	Retinoic Acid Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.46	Functional ≤ 10μM
RARG-1-E	Retinoic Acid Receptor Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.47	Functional ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	0	0.00	Functional ≤ 10μM
Z80135-1-O	F9 (cluster #1 Of 1), Other	Other	1	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)	6.92	14.62	-49	0	2	-1	40	347.478	3	↓ MOL2 SDF SMILES Flexibase

3873121

Analogs

34648278

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And 2 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPARG-1-E	Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	99	0.36	Binding ≤ 10μM
RARA-1-E	Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	2745	0.29	Binding ≤ 10μM
RARB-1-E	Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	9901	0.26	Binding ≤ 10μM
RARG-1-E	Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	9901	0.26	Binding ≤ 10μM
RXRA-1-E	Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	99	0.36	Binding ≤ 10μM
RXRB-1-E	Retinoid X Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	20	0.40	Binding ≤ 10μM
RXRG-1-E	Retinoid X Receptor Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	18	0.40	Binding ≤ 10μM
PPARG-2-E	Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic	Eukaryotes	38	0.38	Functional ≤ 10μM
RXRA-1-E	Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.42	Functional ≤ 10μM
Z80110-1-O	CV-1 (Kidney Cells) (cluster #1 Of 2), Other	Other	17	0.40	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.37	2.81	-46.66	0	3	-1	53	362.493	3	↓ MOL2 SDF SMILES Flexibase

13775912

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Toronto Research Chemicals
- H674250

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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	900	0.26	Binding ≤ 10μM
RARB-1-E	Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	320	0.28	Binding ≤ 10μM
RXRA-1-E	Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	900	0.26	Binding ≤ 10μM
RXRB-1-E	Retinoid X Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	400	0.28	Binding ≤ 10μM
RXRG-1-E	Retinoid X Receptor Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	620	0.27	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.27	15.04	-52.34	0	3	-1	53	440.588	2	↓ MOL2 SDF SMILES Flexibase

3777578

Analogs

36766880

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Vendors

American Custom Chemicals Corp.
- NEW0079632
BOC Sciences BB
- 108695-25-6

Activity (Go SEA)

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	740	0.37	Binding ≤ 10μM
RARB-1-E	Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	72	0.43	Binding ≤ 10μM
RARG-1-E	Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	39	0.45	Binding ≤ 10μM
RXRA-1-E	Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	2800	0.34	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.64	2.54	-54.02	0	3	-1	49	311.401	4	↓ MOL2 SDF SMILES Flexibase

1543482

Analogs

1546405
36444293

Draw Identity 99% 90% 80% 70%

Popular Name: AGN193109 AGN193109

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Vendors

Activity (Go SEA)

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	2	0.41	Binding ≤ 10μM
RARB-1-E	Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.38	Binding ≤ 10μM
RARG-1-E	Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.38	Binding ≤ 10μM
RARA-1-E	Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	31	0.35	Functional ≤ 10μM
RARB-1-E	Retinoic Acid Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.36	Functional ≤ 10μM
RARG-1-E	Retinoic Acid Receptor Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.40	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.76	3.89	-50.82	0	2	-1	40	391.49	2	↓ MOL2 SDF SMILES Flexibase

12358651

Analogs

12484958
22066351
33943508
4430042
9212654

Draw Identity 99% 90% 80% 70%

Popular Name: Tretinoin Tretinoin

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And 38 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
RABP1-1-E	Cellular Retinoic Acid-binding Protein I (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
RABP2-1-E	Cellular Retinoic Acid-binding Protein II (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.55	Binding ≤ 10μM
RARA-1-E	Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.52	Binding ≤ 10μM
RARB-2-E	Retinoic Acid Receptor Beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	5	0.53	Binding ≤ 10μM
RARG-2-E	Retinoic Acid Receptor Gamma (cluster #2 Of 2), Eukaryotic	Eukaryotes	4	0.53	Binding ≤ 10μM
RXRA-1-E	Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	82	0.45	Binding ≤ 10μM
RXRB-2-E	Retinoid X Receptor Beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	306	0.41	Binding ≤ 10μM
RXRG-1-E	Retinoid X Receptor Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	350	0.41	Binding ≤ 10μM
RARA-1-E	Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.52	Functional ≤ 10μM
RARB-1-E	Retinoic Acid Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	80	0.45	Functional ≤ 10μM
RARG-1-E	Retinoic Acid Receptor Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.52	Functional ≤ 10μM
RXRA-1-E	Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	900	0.38	Functional ≤ 10μM
RXRB-1-E	Retinoid X Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	54	0.46	Functional ≤ 10μM
RXRG-2-E	Retinoid X Receptor Gamma (cluster #2 Of 2), Eukaryotic	Eukaryotes	1225	0.38	Functional ≤ 10μM
Z50518-2-O	Human Herpesvirus 4 (cluster #2 Of 5), Other	Other	15	0.50	Functional ≤ 10μM
Z50594-7-O	Mus Musculus (cluster #7 Of 9), Other	Other	31	0.48	Functional ≤ 10μM
Z80135-1-O	F9 (cluster #1 Of 1), Other	Other	200	0.43	Functional ≤ 10μM
Z80156-5-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #5 Of 12), Other	Other	5	0.53	Functional ≤ 10μM
Z80166-10-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #10 Of 12), Other	Other	4300	0.34	Functional ≤ 10μM
Z80224-2-O	MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other	Other	585	0.40	Functional ≤ 10μM
Z80377-2-O	PaCa2 (cluster #2 Of 2), Other	Other	9500	0.32	Functional ≤ 10μM
Z80390-8-O	PC-3 (Prostate Carcinoma Cells) (cluster #8 Of 10), Other	Other	2000	0.36	Functional ≤ 10μM
Z80475-1-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other	Other	2	0.55	Functional ≤ 10μM
Z80712-1-O	T47D (Breast Carcinoma Cells) (cluster #1 Of 7), Other	Other	6	0.52	Functional ≤ 10μM
Z81170-2-O	LNCaP (Prostate Carcinoma) (cluster #2 Of 5), Other	Other	500	0.40	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.80	11.61	-54.04	0	2	-1	40	299.434	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.80	11.03	-5.3	1	2	0	37	300.442	5	↓ 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

21992287

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Isotretinoin Isotretinoin

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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	31	0.48	Binding ≤ 10μM
RARB-2-E	Retinoic Acid Receptor Beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
RARG-2-E	Retinoic Acid Receptor Gamma (cluster #2 Of 2), Eukaryotic	Eukaryotes	60	0.46	Binding ≤ 10μM
RXRA-1-E	Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	82	0.45	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.80	10.82	-51.24	0	2	-1	40	299.434	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.80	9.72	-6.32	1	2	0	37	300.442	5	↓ MOL2 SDF SMILES Flexibase

38493164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: EC23 EC23

Find On: PubMed — Wikipedia — Google

Vendors

Tractus
- TRA0005074

Activity (Go SEA)

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	1	0.50	Binding ≤ 10μM
RARB-1-E	Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
RARG-1-E	Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.50	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.91	14.38	-47.31	0	2	-1	40	331.435	1	↓ MOL2 SDF SMILES Flexibase

1550770

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: LS-101430 LS-101430

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-145960

Activity (Go SEA)

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	9530	0.27	Binding ≤ 10μM
RARB-1-E	Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	340	0.35	Binding ≤ 10μM
RARG-1-E	Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.36	Binding ≤ 10μM
RXRA-1-E	Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
RXRA-1-E	Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
RXRB-1-E	Retinoid X Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.46	Binding ≤ 10μM
RXRB-1-E	Retinoid X Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.45	Binding ≤ 10μM
RXRG-1-E	Retinoid X Receptor Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
RXRG-1-E	Retinoid X Receptor Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.45	Binding ≤ 10μM
PPARG-2-E	Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic	Eukaryotes	9	0.43	Functional ≤ 10μM
RXRA-1-E	Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.44	Functional ≤ 10μM
RXRB-1-E	Retinoid X Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.48	Functional ≤ 10μM
RXRG-2-E	Retinoid X Receptor Gamma (cluster #2 Of 2), Eukaryotic	Eukaryotes	0	0.00	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)	6.43	3.87	-52.68	0	2	-1	40	351.51	4	↓ MOL2 SDF SMILES Flexibase

3784077

Analogs

39897742
39897743

Draw Identity 99% 90% 80% 70%

Popular Name: AM580 AM580

Find On: PubMed — Wikipedia — Google

Vendors

And 7 More

Activity (Go SEA)

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	41	0.40	Binding ≤ 10μM
RARB-1-E	Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	9	0.43	Binding ≤ 10μM
RARG-1-E	Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	3824	0.29	Binding ≤ 10μM
RARA-1-E	Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.45	Functional ≤ 10μM
RARB-1-E	Retinoic Acid Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.43	Functional ≤ 10μM
RARG-1-E	Retinoic Acid Receptor Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	19	0.42	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.37	11.22	-54.56	1	4	-1	69	350.438	3	↓ MOL2 SDF SMILES Flexibase

12661824

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 7 More

Activity (Go SEA)

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	7	0.52	Binding ≤ 10μM
RARB-2-E	Retinoic Acid Receptor Beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	7	0.52	Binding ≤ 10μM
RARG-2-E	Retinoic Acid Receptor Gamma (cluster #2 Of 2), Eukaryotic	Eukaryotes	17	0.49	Binding ≤ 10μM
RXRA-1-E	Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	32	0.48	Binding ≤ 10μM
RXRB-2-E	Retinoid X Receptor Beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	15	0.50	Binding ≤ 10μM
RXRG-1-E	Retinoid X Receptor Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.53	Binding ≤ 10μM
RARA-1-E	Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	304	0.41	Functional ≤ 10μM
RARB-1-E	Retinoic Acid Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	52	0.46	Functional ≤ 10μM
RARG-1-E	Retinoic Acid Receptor Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	74	0.45	Functional ≤ 10μM
RXRA-1-E	Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	13	0.50	Functional ≤ 10μM
RXRB-1-E	Retinoid X Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.53	Functional ≤ 10μM
RXRG-2-E	Retinoid X Receptor Gamma (cluster #2 Of 2), Eukaryotic	Eukaryotes	5	0.53	Functional ≤ 10μM
Z50594-7-O	Mus Musculus (cluster #7 Of 9), Other	Other	58	0.46	Functional ≤ 10μM
Z80156-5-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #5 Of 12), Other	Other	2	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)	5.80	11.58	-54.7	0	2	-1	40	299.434	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.80	11.01	-5.25	1	2	0	37	300.442	5	↓ MOL2 SDF SMILES Flexibase

2568233

Analogs

4475360

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Element Store BB
- b2star-71441-28-6

Activity (Go SEA)

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	72	0.38	Binding ≤ 10μM
RARB-1-E	Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.45	Binding ≤ 10μM
RARG-1-E	Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	700	0.33	Binding ≤ 10μM
RXRA-1-E	Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	2700	0.30	Binding ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	10000	0.27	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)	6.92	3.68	-53.77	0	2	-1	40	347.478	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = RARA-1-E
target.type = B10
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 'RARA-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=RARA-1-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "target.name": "RARA-1-E",        
        "target.type": "B10"        

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