ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NK2R-1-E	Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3700	0.26	Binding ≤ 10μM
NK3R-1-E	Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.41	Binding ≤ 10μM
NK3R-1-E	Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.40	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1860	0.28	Binding ≤ 10μM
NK3R-1-E	Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.40	Functional ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	5000	0.26	ADME/T ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2000	0.28	ADME/T ≤ 10μM
CP2CJ-1-E	Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic	Eukaryotes	9000	0.24	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	4000	0.26	ADME/T ≤ 10μM
Z50593-1-O	Gerbillinae (cluster #1 Of 1), Other	Other	20	0.37	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)	4.53	-2.05	-11.14	2	4	0	62	382.463	5	↓ MOL2 SDF SMILES Flexibase

3807804

Analogs

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Popular Name: Clotrimazole Clotrimazole

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-1-B	Beta-lactamase (cluster #1 Of 6), Bacterial	Bacteria	6	0.46	Binding ≤ 10μM
CP51-1-B	Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial	Bacteria	200	0.38	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	82	0.40	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	130	0.39	Binding ≤ 10μM
KCNA3-1-E	Voltage-gated Potassium Channel Subunit Kv1.3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.29	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	3020	0.31	Binding ≤ 10μM
KCNN4-1-E	Intermediate Conductance Calcium-activated Potassium Channel Protein 4 (cluster #1 Of 2), Eukaryotic	Eukaryotes	70	0.40	Binding ≤ 10μM
MDHM-1-E	Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6700	0.29	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4800	0.30	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	50	0.41	ADME/T ≤ 10μM
Q96W81-1-F	14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal	Fungi	103	0.39	Binding ≤ 10μM
Q4WNT5-1-O	14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other	Other	4790	0.30	Binding ≤ 10μM
Z50380-1-O	Mycobacterium Smegmatis (cluster #1 Of 4), Other	Other	6540	0.29	Functional ≤ 10μM
Z50425-9-O	Plasmodium Falciparum (cluster #9 Of 22), Other	Other	60	0.40	Functional ≤ 10μM
Z50426-1-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other	Other	250	0.37	Functional ≤ 10μM
Z80682-8-O	A549 (Lung Carcinoma Cells) (cluster #8 Of 11), Other	Other	5100	0.30	Functional ≤ 10μM
Z80951-2-O	NIH3T3 (Fibroblasts) (cluster #2 Of 4), Other	Other	630	0.35	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	3000	0.31	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)	5.47	13.43	-5.78	0	2	0	18	344.845	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.47	13.99	-28.18	1	2	1	19	345.853	4	↓ MOL2 SDF SMILES Flexibase

537795

Analogs

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Popular Name: Glipizide Glipizide

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCC9-1-E	Sulfonylurea Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.37	Binding ≤ 10μM
IRK11-1-E	Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.37	Binding ≤ 10μM
IRK8-1-E	Potassium Channel, Inwardly Rectifying, Subfamily J, Member 8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.37	Binding ≤ 10μM
KCND3-1-E	Voltage-gated Potassium Channel Subunit Kv4.3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.37	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	7447	0.23	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)	1.94	1.45	-65.23	2	9	-1	136	444.537	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.94	0.9	-22.02	3	9	0	134	445.545	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	3.39	-20.04	3	9	0	130	445.545	7	↓ MOL2 SDF SMILES Flexibase

43103814

Analogs

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Chembo Pharma
- KB-306936

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2CJ-1-E	Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1800	0.38	ADME/T ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	100	0.47	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	9600	0.33	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)	3.84	9.12	-28.34	3	3	1	42	280.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	8.76	-6.72	2	3	0	41	279.387	3	↓ MOL2 SDF SMILES Flexibase

1658570

Analogs

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Popular Name: Bergamotine Bergamotine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2B1-1-E	Cytochrome P450 2B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2400	0.31	ADME/T ≤ 10μM
CP2B4-1-E	Cytochrome P450 2B4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2800	0.31	ADME/T ≤ 10μM
CP2B6-1-E	Cytochrome P450 2B6 (cluster #1 Of 4), Eukaryotic	Eukaryotes	5200	0.30	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	7700	0.29	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.80	12.27	-9.52	0	4	0	53	338.403	6	↓ MOL2 SDF SMILES Flexibase

13829481

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	1580	0.30	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	5560	0.27	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)	3.42	6.04	-11.73	2	6	0	93	372.417	7	↓ MOL2 SDF SMILES Flexibase

3994853

Analogs

8300178
8300181
8928

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Vendors

Ambinter
- Amb8470976

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1200	0.33	ADME/T ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	800	0.34	ADME/T ≤ 10μM
CP2CJ-1-E	Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic	Eukaryotes	5100	0.30	ADME/T ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4400	0.30	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	6000	0.29	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.42	1.79	-9.04	0	4	0	39	339.414	5	↓ MOL2 SDF SMILES Flexibase

49067854

Analogs

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Chembo Pharma
- KB-62938

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	1200	0.31	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)	3.45	7.08	-12.03	0	4	0	60	412.841	2	↓ MOL2 SDF SMILES Flexibase

49067566

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	9100	0.26	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)	3.64	4.61	-11.73	1	4	0	64	414.857	2	↓ MOL2 SDF SMILES Flexibase

49067568

Analogs

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Tractus
- TRA0098592

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	9100	0.26	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)	3.64	4.96	-12.6	1	4	0	64	414.857	2	↓ MOL2 SDF SMILES Flexibase

49067570

Analogs

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Vendors

Tractus
- TRA0098592

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	9100	0.26	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)	3.64	4.76	-11.23	1	4	0	64	414.857	2	↓ MOL2 SDF SMILES Flexibase

49067571

Analogs

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Vendors

Tractus
- TRA0098592

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	9100	0.26	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)	3.64	5.1	-10.98	1	4	0	64	414.857	2	↓ MOL2 SDF SMILES Flexibase

49793637

Analogs

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Popular Name: MK-5596 MK-5596

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Chembo Pharma
- KB-65309

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR1-1-E	Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	1	0.35	Binding ≤ 10μM
CNR2-1-E	Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1500	0.23	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	1000	0.23	Binding ≤ 10μM
NR1I2-1-E	Pregnane X Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	5000	0.21	Binding ≤ 10μM
CNR1-1-E	Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.32	Functional ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.20	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	3300	0.21	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.28	10.22	-11.61	2	6	0	80	541.866	4	↓ MOL2 SDF SMILES Flexibase

13537284

Analogs

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Popular Name: Alosetron Alosetron

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	3162	0.35	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	5490	0.33	Binding ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.32	ADME/T ≤ 10μM
CP2B6-3-E	Cytochrome P450 2B6 (cluster #3 Of 4), Eukaryotic	Eukaryotes	10000	0.32	ADME/T ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.32	ADME/T ≤ 10μM
CP2CJ-1-E	Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.32	ADME/T ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.32	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	600	0.40	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)	1.25	8.94	-44.5	2	5	1	55	295.366	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.25	8.94	-43.84	2	5	1	55	295.366	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	8.47	-18.57	1	5	0	54	294.358	2	↓ MOL2 SDF SMILES Flexibase

13588744

Analogs

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Popular Name: CAY10434 CAY10434

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP4AB-1-E	Cytochrome P450 4A11 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.58	Binding ≤ 10μM
CP4F2-1-E	Cytochrome P450 4F2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.58	Binding ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	800	0.41	ADME/T ≤ 10μM
CP2CJ-2-E	Cytochrome P450 2C19 (cluster #2 Of 3), Eukaryotic	Eukaryotes	6220	0.35	ADME/T ≤ 10μM
CP2D6-2-E	Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic	Eukaryotes	410	0.43	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	4460	0.36	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)	2.91	11.58	-40.63	1	4	1	31	288.415	9	↓ MOL2 SDF SMILES Flexibase

3914596

Analogs

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Popular Name: Saquinavir Saquinavir

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MDR1-2-E	P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1600	0.17	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	170	0.19	ADME/T ≤ 10μM
Z50658-1-O	Human Immunodeficiency Virus 2 (cluster #1 Of 1), Other	Other	1	0.26	Binding ≤ 10μM
Z102015-1-O	Plasmodium Vivax (cluster #1 Of 1), Other	Other	4230	0.15	Functional ≤ 10μM
Z50038-1-O	Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other	Other	35	0.21	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	960	0.17	Functional ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	97	0.20	Functional ≤ 10μM
Z50614-1-O	Human T-lymphotropic Virus 1 (cluster #1 Of 1), Other	Other	18	0.22	Functional ≤ 10μM
Z50658-3-O	Human Immunodeficiency Virus 2 (cluster #3 Of 4), Other	Other	90	0.20	Functional ≤ 10μM
Z50677-1-O	Human Immunodeficiency Virus (cluster #1 Of 3), Other	Other	2	0.25	Functional ≤ 10μM
Z80052-1-O	C8166 (Leukemic T-cells) (cluster #1 Of 3), Other	Other	2	0.25	Functional ≤ 10μM
Z80076-3-O	CEM-SS (T-cell Leukemia) (cluster #3 Of 5), Other	Other	7	0.23	Functional ≤ 10μM
Z80294-1-O	MT2 (Lymphocytes) (cluster #1 Of 1), Other	Other	5	0.24	Functional ≤ 10μM
Z80295-1-O	MT4 (Lymphocytes) (cluster #1 Of 8), Other	Other	80	0.20	Functional ≤ 10μM
Z80516-1-O	SUP-T1 (cluster #1 Of 1), Other	Other	20	0.22	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	2	0.25	Functional ≤ 10μM
Z80897-1-O	H9 (T-lymphoid Cells) (cluster #1 Of 2), Other	Other	20	0.22	Functional ≤ 10μM
P88142-1-V	Human Immunodeficiency Virus Type 2 Pol Protein (cluster #1 Of 1), Viral	Viruses	1	0.26	Binding ≤ 10μM
Q4U254-2-V	Human Rhinovirus A Protease (cluster #2 Of 3), Viral	Viruses	1	0.26	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	1	0.26	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)	4.26	-7.47	-55.36	7	11	1	167	671.863	13	↓ MOL2 SDF SMILES Flexibase

22448696

Analogs

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Popular Name: Indinavir Indinavir

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	480	0.20	ADME/T ≤ 10μM
Z100081-2-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other	Other	3000	0.17	Functional ≤ 10μM
Z101839-1-O	HIV-1 M:B_Lai (cluster #1 Of 1), Other	Other	9	0.25	Functional ≤ 10μM
Z50038-1-O	Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other	Other	5000	0.16	Functional ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	9	0.25	Functional ≤ 10μM
Z50614-1-O	Human T-lymphotropic Virus 1 (cluster #1 Of 1), Other	Other	22	0.24	Functional ≤ 10μM
Z50658-3-O	Human Immunodeficiency Virus 2 (cluster #3 Of 4), Other	Other	825	0.19	Functional ≤ 10μM
Z50677-1-O	Human Immunodeficiency Virus (cluster #1 Of 3), Other	Other	50	0.23	Functional ≤ 10μM
Z80295-1-O	MT4 (Lymphocytes) (cluster #1 Of 8), Other	Other	50	0.23	Functional ≤ 10μM
Q4U254-2-V	Human Rhinovirus A Protease (cluster #2 Of 3), Viral	Viruses	3	0.27	Binding ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	0	0.00	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)	2.51	6.19	-23.76	4	9	0	118	613.803	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	8.52	-69.54	5	9	1	119	614.811	12	↓ MOL2 SDF SMILES Flexibase

2570878

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	10000	0.29	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.43	-3.12	-12.07	1	4	0	50	341.773	2	↓ MOL2 SDF SMILES Flexibase

8660419

Analogs

3814382

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Popular Name: MI MI

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Vendors

BioSynth
- Q-201405

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR-2-E	Androgen Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	89	0.31	Binding ≤ 10μM
ESR1-2-E	Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic	Eukaryotes	5000	0.23	Binding ≤ 10μM
ESR2-2-E	Estrogen Receptor Beta (cluster #2 Of 4), Eukaryotic	Eukaryotes	2876	0.24	Binding ≤ 10μM
GCR-2-E	Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	410	0.28	Binding ≤ 10μM
MCR-1-E	Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	640	0.27	Binding ≤ 10μM
PRGR-1-E	Progesterone Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.37	Binding ≤ 10μM
ANDR-2-E	Androgen Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	8	0.35	Functional ≤ 10μM
ESR1-2-E	Estrogen Receptor Alpha (cluster #2 Of 3), Eukaryotic	Eukaryotes	2244	0.25	Functional ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	812	0.27	Functional ≤ 10μM
GCR-2-E	Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.38	Functional ≤ 10μM
MCR-2-E	Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	1155	0.26	Functional ≤ 10μM
PRGR-2-E	Progesterone Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	3	0.37	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	4700	0.23	ADME/T ≤ 10μM
Z50425-4-O	Plasmodium Falciparum (cluster #4 Of 22), Other	Other	6310	0.23	Functional ≤ 10μM
Z80110-2-O	CV-1 (Kidney Cells) (cluster #2 Of 2), Other	Other	10	0.35	Functional ≤ 10μM
Z80491-2-O	SK-N-MC (Neuroepithelioma Cells) (cluster #2 Of 4), Other	Other	0	0.00	Functional ≤ 10μM
Z80951-1-O	NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other	Other	2	0.38	Functional ≤ 10μM
VP16-1-V	Alpha Trans-inducing Protein (VP16) (cluster #1 Of 1), Viral	Viruses	1	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)	5.60	1.26	-10.46	1	3	0	40	429.604	2	↓ MOL2 SDF SMILES Flexibase

13512099

Analogs

4860424

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OX1R-1-E	Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	794	0.28	Functional ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.41	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	2000	0.27	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)	4.14	11.69	-15.25	1	7	0	86	422.51	7	↓ MOL2 SDF SMILES Flexibase

6005366

Analogs

1552220

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Popular Name: Norverapamil Norverapamil

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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
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4240	0.24	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	5890	0.23	ADME/T ≤ 10μM
CP3A5-1-E	Cytochrome P450 3A5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4530	0.23	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)	3.96	10.65	-62.79	2	6	1	77	441.592	13	↓ MOL2 SDF SMILES Flexibase

13492624

Analogs

1552220

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Popular Name: Norverapamil Norverapamil

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4240	0.24	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	5890	0.23	ADME/T ≤ 10μM
CP3A5-1-E	Cytochrome P450 3A5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4530	0.23	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)	3.96	10.64	-62.86	2	6	1	77	441.592	13	↓ MOL2 SDF SMILES Flexibase

3938482

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Posaconazole Posaconazole

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Vendors

Toronto Research Chemicals
- P689602
- P689600

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	82	0.19	ADME/T ≤ 10μM
Q96W81-1-F	14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal	Fungi	73	0.20	Binding ≤ 10μM
Q4WNT5-1-O	14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other	Other	2690	0.15	Binding ≤ 10μM
Z50466-1-O	Trypanosoma Cruzi (cluster #1 Of 8), Other	Other	80	0.19	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)	4.33	-1.18	-20.69	1	12	0	115	700.791	12	↓ MOL2 SDF SMILES Flexibase

19796084

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Pimozide Pimozide

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And 7 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT6R-1-E	Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	71	0.29	Binding ≤ 10μM
5HT7R-1-E	Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.37	Binding ≤ 10μM
CAC1G-1-E	Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	40	0.30	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
DRD4-3-E	Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
DRD5-1-E	Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	7300	0.21	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	3760	0.22	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	990	0.25	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	372	0.26	Binding ≤ 10μM
SCN2A-2-E	Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	340	0.27	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 2), Eukaryotic	Eukaryotes	18	0.32	Functional ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	800	0.25	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4900	0.22	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	9700	0.21	ADME/T ≤ 10μM
DRD2-7-E	Dopamine D2 Receptor (cluster #7 Of 24), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	6310	0.21	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)	5.62	15.68	-51.49	2	4	1	42	462.564	7	↓ MOL2 SDF SMILES Flexibase

601841

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	9000	0.23	ADME/T ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	2512	0.25	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)	5.05	10.19	-18.86	1	5	0	54	431.389	4	↓ MOL2 SDF SMILES Flexibase

27428713

Analogs

52245742

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Popular Name: Aprepitant Aprepitant

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NK1R-1-E	Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
NK1R-1-E	Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	46	0.28	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)	4.17	9.14	-13.06	2	7	0	83	534.432	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.63	6.85	-32.24	2	7	0	88	534.432	8	↓ MOL2 SDF SMILES Flexibase

601265

Analogs

19796087

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R-1-E	Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic	Eukaryotes	3250	0.22	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1400	0.23	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1400	0.23	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1400	0.23	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.33	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.33	Binding ≤ 10μM
CTRA-1-E	Alpha-chymotrypsin (cluster #1 Of 4), Eukaryotic	Eukaryotes	3	0.34	Binding ≤ 10μM
MDHM-1-E	Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic	Eukaryotes	49	0.29	Binding ≤ 10μM
S29A1-1-E	Equilibrative Nucleoside Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5360	0.21	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.34	Functional ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.34	Functional ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	950	0.24	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2500	0.22	Functional ≤ 10μM
TRPA1-4-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic	Eukaryotes	500	0.25	Functional ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	280	0.26	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	420	0.26	ADME/T ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	3600	0.22	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 5), Other	Other	0	0.00	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	1995	0.23	Functional ≤ 10μM
Z50590-1-O	Sus Scrofa (cluster #1 Of 1), Other	Other	0	0.00	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	1400	0.23	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)	4.25	14.38	-38.25	1	9	0	121	479.533	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.00	13.02	-15.82	1	9	0	114	479.533	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.25	11.97	-39.15	0	9	-1	120	478.525	10	↓ MOL2 SDF SMILES Flexibase

19796087

Analogs

601265

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R-1-E	Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic	Eukaryotes	3250	0.22	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1400	0.23	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1400	0.23	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1400	0.23	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.33	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.33	Binding ≤ 10μM
CTRA-1-E	Alpha-chymotrypsin (cluster #1 Of 4), Eukaryotic	Eukaryotes	3	0.34	Binding ≤ 10μM
MDHM-1-E	Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic	Eukaryotes	49	0.29	Binding ≤ 10μM
S29A1-1-E	Equilibrative Nucleoside Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5360	0.21	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.34	Functional ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.34	Functional ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	950	0.24	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2500	0.22	Functional ≤ 10μM
TRPA1-4-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic	Eukaryotes	500	0.25	Functional ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	280	0.26	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	420	0.26	ADME/T ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	3600	0.22	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 5), Other	Other	0	0.00	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	1995	0.23	Functional ≤ 10μM
Z50590-1-O	Sus Scrofa (cluster #1 Of 1), Other	Other	0	0.00	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	1400	0.23	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)	5.00	15.39	-55.91	2	9	1	115	480.541	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.00	13.13	-16.47	1	9	0	114	479.533	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.25	11.42	-38.29	0	9	-1	120	478.525	10	↓ MOL2 SDF SMILES Flexibase

3944422

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ritonavir Ritonavir

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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
MDR1-2-E	P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1500	0.16	Functional ≤ 10μM
CP2B6-3-E	Cytochrome P450 2B6 (cluster #3 Of 4), Eukaryotic	Eukaryotes	2000	0.16	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	50	0.20	ADME/T ≤ 10μM
CP3A5-1-E	Cytochrome P450 3A5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	120	0.19	ADME/T ≤ 10μM
Z102015-1-O	Plasmodium Vivax (cluster #1 Of 1), Other	Other	2233	0.16	Functional ≤ 10μM
Z50038-1-O	Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other	Other	34	0.21	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	9664	0.14	Functional ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	25	0.21	Functional ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	90	0.20	Functional ≤ 10μM
Z50658-3-O	Human Immunodeficiency Virus 2 (cluster #3 Of 4), Other	Other	84	0.20	Functional ≤ 10μM
Z50677-1-O	Human Immunodeficiency Virus (cluster #1 Of 3), Other	Other	38	0.21	Functional ≤ 10μM
Z80294-1-O	MT2 (Lymphocytes) (cluster #1 Of 1), Other	Other	10	0.22	Functional ≤ 10μM
Z80295-2-O	MT4 (Lymphocytes) (cluster #2 Of 8), Other	Other	90	0.20	Functional ≤ 10μM
Z102164-1-O	Liver Microsomes (cluster #1 Of 1), Other	Other	40	0.21	ADME/T ≤ 10μM
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	60	0.20	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)	7.51	12.91	-25.34	4	11	0	146	720.962	18	↓ MOL2 SDF SMILES Flexibase

16869

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DDP-733 DDP-733

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.54	Functional ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.33	ADME/T ≤ 10μM
CP2B6-3-E	Cytochrome P450 2B6 (cluster #3 Of 4), Eukaryotic	Eukaryotes	10000	0.33	ADME/T ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.33	ADME/T ≤ 10μM
CP2CJ-1-E	Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.33	ADME/T ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.33	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	9300	0.34	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)	1.08	-2.03	-62.97	3	5	1	66	304.395	2	↓ MOL2 SDF SMILES Flexibase

6717782

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DCL000343 DCL000343

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	32	0.27	Binding ≤ 10μM
ERBB2-2-E	Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	23	0.27	Binding ≤ 10μM
ERBB4-1-E	Receptor Protein-tyrosine Kinase ErbB-4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	190	0.24	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	4000	0.19	Binding ≤ 10μM
CP2CJ-1-E	Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.18	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	1600	0.21	ADME/T ≤ 10μM
Z80330-1-O	NCI-N87 (cluster #1 Of 1), Other	Other	450	0.23	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)	4.03	-1.62	-54.43	4	11	1	124	531.572	8	↓ MOL2 SDF SMILES Flexibase

1914818

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MK-591 MK-591

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AL5AP-1-E	5-lipoxygenase Activating Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.30	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	5000	0.18	Binding ≤ 10μM
AL5AP-1-E	5-lipoxygenase Activating Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	8000	0.17	Functional ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic	Eukaryotes	8	0.28	Functional ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic	Eukaryotes	8000	0.17	Functional ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	500	0.22	ADME/T ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	11	0.27	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	5200	0.18	ADME/T ≤ 10μM
Z102213-1-O	Blood (cluster #1 Of 2), Other	Other	510	0.21	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	500	0.22	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	510	0.21	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	2	0.30	Functional ≤ 10μM
Z80419-1-O	RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other	Other	6	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)	8.57	1.77	-52.69	0	5	-1	67	586.177	10	↓ MOL2 SDF SMILES Flexibase

79360

Analogs

Draw Identity 99% 90% 80% 70%

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And 8 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA2AR-2-E	Adenosine A2a Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	220	0.39	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	1400	0.34	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)	3.17	-1.14	-16	2	5	0	71	337.404	4	↓ MOL2 SDF SMILES Flexibase

3812892

Analogs

3929426

Draw Identity 99% 90% 80% 70%

Popular Name: Terfenadine Terfenadine

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And 17 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1-3-E	Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	2900	0.22	Binding ≤ 10μM
ADA1A-3-E	Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	2340	0.23	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2340	0.23	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	2340	0.23	Binding ≤ 10μM
CP2J2-1-E	Cytochrome P450 2J2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8100	0.20	Binding ≤ 10μM
HRH1-2-E	Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	94	0.28	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	6700	0.21	Binding ≤ 10μM
HRH1-1-E	Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	563	0.25	Functional ≤ 10μM
KCNH2-2-E	HERG (cluster #2 Of 2), Eukaryotic	Eukaryotes	204	0.27	Functional ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1400	0.23	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	320	0.26	ADME/T ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	5012	0.21	Functional ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	4950	0.21	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)	6.17	14.49	-42.25	3	3	1	45	472.693	9	↓ MOL2 SDF SMILES Flexibase

3831511

Analogs

3929426
2383100

Draw Identity 99% 90% 80% 70%

Popular Name: Terfenadine Terfenadine

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And 17 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1-3-E	Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	2900	0.22	Binding ≤ 10μM
ADA1A-3-E	Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	2340	0.23	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2340	0.23	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	2340	0.23	Binding ≤ 10μM
CP2J2-1-E	Cytochrome P450 2J2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8100	0.20	Binding ≤ 10μM
HRH1-2-E	Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	94	0.28	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	6700	0.21	Binding ≤ 10μM
HRH1-1-E	Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	563	0.25	Functional ≤ 10μM
KCNH2-2-E	HERG (cluster #2 Of 2), Eukaryotic	Eukaryotes	204	0.27	Functional ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1400	0.23	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	320	0.26	ADME/T ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	5012	0.21	Functional ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	4950	0.21	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)	6.17	14.46	-42.32	3	3	1	45	472.693	9	↓ MOL2 SDF SMILES Flexibase

3978005

Analogs

14880002

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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
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	4	0.27	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	4	0.27	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	4	0.27	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	2999	0.18	ADME/T ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	27	0.25	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	933	0.20	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)	2.09	-6.7	-65.06	4	10	1	119	584.697	4	↓ MOL2 SDF SMILES Flexibase

5761248

Analogs

5761473

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Vendors

Toronto Research Chemicals
- D100050

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	7930	0.34	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)	2.86	2.71	-49.39	2	4	1	58	291.415	8	↓ MOL2 SDF SMILES Flexibase

5761473

Analogs

5761248

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Vendors

Toronto Research Chemicals
- D100050

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	7930	0.34	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)	2.86	2.66	-48.97	2	4	1	58	291.415	8	↓ MOL2 SDF SMILES Flexibase

30731089

Analogs

44699444
77291475

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Vendors

American Custom Chemicals Corp.
- NEW0113629
Toronto Research Chemicals
- D441200

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	2600	0.30	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)	4.84	11.83	-44.83	3	2	1	37	344.478	7	↓ MOL2 SDF SMILES Flexibase

14049704

Analogs

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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
NK1R-1-E	Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1800	0.29	Binding ≤ 10μM
NK2R-1-E	Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	8000	0.25	Binding ≤ 10μM
NK3R-1-E	Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	250	0.33	Binding ≤ 10μM
NK3R-1-E	Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	130	0.34	Functional ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3000	0.28	ADME/T ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3000	0.28	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	8000	0.25	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)	3.94	9.22	-9.92	1	6	0	61	396.878	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.94	9.38	-10.69	1	6	0	61	396.878	4	↓ MOL2 SDF SMILES Flexibase

68250876

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Ark Pharm Building Blocks
- AK102368

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	4700	0.21	ADME/T ≤ 10μM
Z100742-1-O	MeWo (Melanoma Cells) (cluster #1 Of 1), Other	Other	206	0.27	Functional ≤ 10μM
Z103203-1-O	A375 (cluster #1 Of 3), Other	Other	40	0.30	Functional ≤ 10μM
Z80015-1-O	A2058 (Melanoma Cells) (cluster #1 Of 2), Other	Other	20	0.31	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	3	0.34	Functional ≤ 10μM
Z80482-2-O	SK-MEL-2 (Melanoma Cells) (cluster #2 Of 4), Other	Other	5	0.33	Functional ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other	Other	30	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)	3.74	9.18	-13.62	3	9	0	111	509.92	7	↓ MOL2 SDF SMILES Flexibase

6716969

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC004857 DNC004857

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Vendors

Chembo Pharma
- KB-138000

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GNRHR-1-E	Gonadotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.32	Binding ≤ 10μM
GNRHR-1-E	Gonadotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.33	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	700	0.24	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)	2.47	1.98	-40.61	3	6	1	80	496.509	7	↓ MOL2 SDF SMILES Flexibase

34842284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MK-2461 MK-2461

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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
ABL1-1-E	Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic	Eukaryotes	7800	0.20	Binding ≤ 10μM
AURKA-2-E	Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic	Eukaryotes	290	0.26	Binding ≤ 10μM
FGFR1-1-E	Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	65	0.29	Binding ≤ 10μM
FGFR2-1-E	Fibroblast Growth Factor Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	39	0.30	Binding ≤ 10μM
FGFR3-1-E	Fibroblast Growth Factor Receptor 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.29	Binding ≤ 10μM
FLT3-1-E	Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	22	0.31	Binding ≤ 10μM
JAK2-1-E	Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	230	0.27	Binding ≤ 10μM
MERTK-1-E	Proto-oncogene Tyrosine-protein Kinase MER (cluster #1 Of 1), Eukaryotic	Eukaryotes	24	0.30	Binding ≤ 10μM
MET-1-E	Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.35	Binding ≤ 10μM
NTRK1-1-E	Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic	Eukaryotes	46	0.29	Binding ≤ 10μM
NTRK2-1-E	Neurotrophic Tyrosine Kinase Receptor Type 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	61	0.29	Binding ≤ 10μM
PGFRA-1-E	Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	100	0.28	Binding ≤ 10μM
RET-1-E	Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic	Eukaryotes	640	0.25	Binding ≤ 10μM
RON-1-E	Macrophage-stimulating Protein Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.33	Binding ≤ 10μM
VGFR1-1-E	Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.32	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	44	0.29	Binding ≤ 10μM
VGFR3-1-E	Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	78	0.28	Binding ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1200	0.24	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	7100	0.21	ADME/T ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	1000	0.24	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.72	5.04	-16.82	1	10	0	116	495.561	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	5.56	-53.48	0	10	-1	118	494.553	6	↓ MOL2 SDF SMILES Flexibase

43152558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SB 939 SB 939

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HDA10-1-E	Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic	Eukaryotes	23	0.41	Binding ≤ 10μM
HDA11-1-E	Histone Deacetylase 11 (cluster #1 Of 3), Eukaryotic	Eukaryotes	24	0.41	Binding ≤ 10μM
HDAC1-2-E	Histone Deacetylase 1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	77	0.38	Binding ≤ 10μM
HDAC2-1-E	Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	27	0.41	Binding ≤ 10μM
HDAC3-1-E	Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	19	0.42	Binding ≤ 10μM
HDAC4-1-E	Histone Deacetylase 4 (cluster #1 Of 3), Eukaryotic	Eukaryotes	16	0.42	Binding ≤ 10μM
HDAC5-1-E	Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	21	0.41	Binding ≤ 10μM
HDAC6-1-E	Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	247	0.36	Binding ≤ 10μM
HDAC7-1-E	Histone Deacetylase 7 (cluster #1 Of 3), Eukaryotic	Eukaryotes	104	0.38	Binding ≤ 10μM
HDAC8-1-E	Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic	Eukaryotes	48	0.39	Binding ≤ 10μM
HDAC9-1-E	Histone Deacetylase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	24	0.41	Binding ≤ 10μM
CP2CJ-1-E	Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic	Eukaryotes	5780	0.28	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	2730	0.30	ADME/T ≤ 10μM
Z100405-1-O	MV4-11 (Myeloid Leukemia Cells) (cluster #1 Of 1), Other	Other	100	0.38	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	340	0.35	Functional ≤ 10μM
Z80415-1-O	Ramos (Burkitts Lymhoma B-cells) (cluster #1 Of 1), Other	Other	140	0.37	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	480	0.34	Functional ≤ 10μM
Z81034-6-O	A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other	Other	480	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)	3.49	9.6	-62.75	3	6	1	72	359.494	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	7.49	-18.21	2	6	0	70	358.486	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.49	9.9	-112.62	4	6	2	73	360.502	10	↓ MOL2 SDF SMILES Flexibase

19594578

Analogs

1802

Draw Identity 99% 90% 80% 70%

Popular Name: Nifedipine Nifedipine

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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
AA1R-1-E	Adenosine A1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2890	0.31	Binding ≤ 10μM
AA2AR-4-E	Adenosine A2a Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	10000	0.28	Binding ≤ 10μM
AA3R-1-E	Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic	Eukaryotes	8290	0.28	Binding ≤ 10μM
CAC1A-1-E	Voltage-gated P/Q-type Calcium Channel Alpha-1A Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.50	Binding ≤ 10μM
CAC1B-1-E	Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.50	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.48	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.48	Binding ≤ 10μM
CAC1E-1-E	Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.50	Binding ≤ 10μM
CAC1G-1-E	Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.50	Binding ≤ 10μM
CAC1H-1-E	Voltage-gated T-type Calcium Channel Alpha-1H Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.50	Binding ≤ 10μM
CAC1I-1-E	Voltage-gated T-type Calcium Channel Alpha-1I Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.50	Binding ≤ 10μM
KCNA5-1-E	Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6100	0.29	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	4300	0.30	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.48	Functional ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.48	Functional ≤ 10μM
TRPA1-4-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic	Eukaryotes	400	0.36	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	10000	0.28	ADME/T ≤ 10μM
Z50592-1-O	Oryctolagus Cuniculus (cluster #1 Of 1), Other	Other	1	0.50	Binding ≤ 10μM
Z102306-1-O	Aorta (cluster #1 Of 6), Other	Other	20	0.43	Functional ≤ 10μM
Z102372-1-O	Aorta (cluster #1 Of 1), Other	Other	9	0.45	Functional ≤ 10μM
Z102380-2-O	Ileum (cluster #2 Of 3), Other	Other	15	0.44	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	7943	0.29	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	6000	0.29	Functional ≤ 10μM
Z50590-1-O	Sus Scrofa (cluster #1 Of 1), Other	Other	4	0.47	Functional ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	7	0.46	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	9	0.45	Functional ≤ 10μM
Z80051-1-O	C6-BU-1 (cluster #1 Of 1), Other	Other	1000	0.34	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.32	8.22	-42.09	0	8	-1	117	345.331	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.32	7.84	-40.28	0	8	-1	117	345.331	5	↓ MOL2 SDF SMILES Flexibase

3812888

Analogs

22056448
22056453
31474612
1552220

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	38	0.31	Binding ≤ 10μM
CAC1D-2-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	38	0.31	Binding ≤ 10μM
CAC1S-1-E	Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	58	0.31	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	6850	0.22	Binding ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	9800	0.21	Binding ≤ 10μM
MRP1-1-E	Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9660	0.21	Binding ≤ 10μM
P97706-1-E	Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.24	Binding ≤ 10μM
S22A1-1-E	Solute Carrier Family 22 Member 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6800	0.22	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.23	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.23	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.23	Binding ≤ 10μM
SCN5A-1-E	Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.24	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.23	Binding ≤ 10μM
TSPO-1-E	Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.38	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	38	0.31	Functional ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	38	0.31	Functional ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 2), Eukaryotic	Eukaryotes	143	0.29	Functional ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6300	0.22	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.21	Functional ≤ 10μM
P97706-1-E	Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.24	Functional ≤ 10μM
SCN5A-1-E	Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.24	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	6460	0.22	ADME/T ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	800	0.26	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	3162	0.23	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	800	0.26	Functional ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	300	0.28	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	47	0.31	Functional ≤ 10μM
Z80133-1-O	EMT6 (Mammary Carcinoma Cells) (cluster #1 Of 3), Other	Other	5800	0.22	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	53	0.31	Functional ≤ 10μM
Z80232-1-O	MCF7-VP (cluster #1 Of 1), Other	Other	12	0.34	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	3100	0.23	Functional ≤ 10μM
Z80364-1-O	P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other	Other	5	0.35	Functional ≤ 10μM
Z80532-1-O	T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other	Other	7	0.35	Functional ≤ 10μM
Z80711-1-O	NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	6	0.35	Functional ≤ 10μM
Z80773-1-O	CHRC/5 Cell Line (cluster #1 Of 1), Other	Other	3000	0.23	Functional ≤ 10μM
Z80774-1-O	CHRC5 Cell Line (cluster #1 Of 1), Other	Other	1200	0.25	Functional ≤ 10μM
Z80928-6-O	HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other	Other	500	0.27	Functional ≤ 10μM
Z81008-1-O	Human Breast Cancer Cell Lines (cluster #1 Of 1), Other	Other	2400	0.24	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	700	0.26	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.55	12.51	-58.32	1	6	1	65	455.619	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	10.19	-15.26	0	6	0	64	454.611	13	↓ MOL2 SDF SMILES Flexibase

2539764

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
IKKB-1-E	Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	8000	0.48	Binding ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	5000	0.49	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	3500	0.51	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.99	2.12	-7.58	4	3	0	69	218.281	2	↓ MOL2 SDF SMILES Flexibase

2565073

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
IKKB-1-E	Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.46	Binding ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	7000	0.45	ADME/T ≤ 10μM
CP2CJ-1-E	Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4000	0.47	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	2000	0.50	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)	2.15	-3.32	-7.82	4	3	0	69	236.271	2	↓ MOL2 SDF SMILES Flexibase

3815899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: GW-3430 GW-3430

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Vendors

Ryan Scientific
- 048-04708
Ryan Scientific BB
- 093-62006

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	1170	0.25	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.36	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	89	0.30	Functional ≤ 10μM
CP2CJ-1-E	Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic	Eukaryotes	9300	0.21	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	1600	0.25	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)	4.97	0.74	-44.48	1	6	1	57	483.013	7	↓ MOL2 SDF SMILES Flexibase

4097343

Analogs

4097344
3830973
3830974
3830975

Draw Identity 99% 90% 80% 70%

Popular Name: Itraconazole Itraconazole

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3600	0.16	Binding ≤ 10μM
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	3000	0.16	Binding ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	0.21	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.19	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	700	0.18	ADME/T ≤ 10μM
Q96W81-1-F	14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal	Fungi	31	0.21	Binding ≤ 10μM
Q4WNT5-1-O	14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other	Other	1010	0.17	Binding ≤ 10μM
Z102121-2-O	Trichophyton Mentagrophytes (cluster #2 Of 3), Other	Other	370	0.18	Functional ≤ 10μM
Z50046-1-O	Trichophyton Quinckeanum (cluster #1 Of 2), Other	Other	2930	0.16	Functional ≤ 10μM
Z50408-1-O	Issatchenkia Orientalis (cluster #1 Of 2), Other	Other	4210	0.15	Functional ≤ 10μM
Z50409-1-O	Kluyveromyces Marxianus (cluster #1 Of 2), Other	Other	400	0.18	Functional ≤ 10μM
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	1410	0.17	Functional ≤ 10μM
Z50443-1-O	Candida Glabrata (cluster #1 Of 1), Other	Other	3740	0.16	Functional ≤ 10μM
Z50452-1-O	Trichophyton Rubrum (cluster #1 Of 2), Other	Other	980	0.17	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)	5.32	-1.71	-21.17	0	12	0	104	705.647	11	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = CP3A4-2-E
target.type = A10
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 'CP3A4-2-E' AND t.atype_fk = 4 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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