ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-3-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #3 Of 3), Eukaryotic	Eukaryotes	1	0.53	Binding ≤ 10μM
DYR-2-E	Dihydrofolate Reductase (cluster #2 Of 3), Eukaryotic	Eukaryotes	8	0.47	Binding ≤ 10μM
Z50425-9-O	Plasmodium Falciparum (cluster #9 Of 22), Other	Other	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)	2.33	-4.73	-7.48	4	7	0	98	394.69	6	↓ MOL2 SDF SMILES Flexibase

4394094

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	9800	0.32	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)	3.18	6.7	-11.4	3	7	0	114	342.138	4	↓ MOL2 SDF SMILES Flexibase

380804

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	464	0.52	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)	1.42	4.57	-9.13	4	5	0	87	230.271	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	4.87	-34.62	5	5	1	88	231.279	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	1.17	-33.3	5	5	1	88	231.279	3	↓ MOL2 SDF SMILES Flexibase

24946

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Popular Name: Diaveridine Diaveridine

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And 23 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	2647	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)	1.01	4.48	-11.73	4	6	0	96	260.297	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	4.97	-39.33	5	6	1	98	261.305	4	↓ MOL2 SDF SMILES Flexibase

13284968

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	37	0.69	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	7400	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)	1.59	4.88	-5.97	4	4	0	78	200.245	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	1.53	-24.61	5	4	1	79	201.253	1	↓ MOL2 SDF SMILES Flexibase

13472727

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	75	0.66	Binding ≤ 10μM
DRTS-1-E	Dihydrofolate Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	8800	0.47	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	6000	0.49	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.02	4.97	-5.93	4	4	0	78	220.663	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	5.28	-31.17	5	4	1	79	221.671	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	1.62	-28.94	5	4	1	79	221.671	1	↓ MOL2 SDF SMILES Flexibase

40057

Analogs

32235071

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And 11 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	81	0.71	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)	1.36	4.45	-5.8	4	4	0	78	186.218	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	4.76	-29.46	5	4	1	79	187.226	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	1.1	-26.17	5	4	1	79	187.226	1	↓ MOL2 SDF SMILES Flexibase

1409

Analogs

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Popular Name: Etoprine (USAN) Etoprine (USAN)

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Vendors

NCI Plated 2007
- 3062

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	9	0.63	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	60	0.56	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.44	-3.31	-5.58	4	4	0	77	283.162	2	↓ MOL2 SDF SMILES Flexibase

6627681

Analogs

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Popular Name: Trimethoprim Trimethoprim

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And 61 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	8000	0.34	Binding ≤ 10μM
DYR-1-E	Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic	Eukaryotes	500	0.42	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	3620	0.36	Binding ≤ 10μM
B0BL08-1-B	Dihydrofolate Reductase (cluster #1 Of 1), Bacterial	Bacteria	10	0.53	Binding ≤ 10μM
DYR-1-B	Dihydrofolate Reductase (cluster #1 Of 4), Bacterial	Bacteria	2700	0.37	Binding ≤ 10μM
DYR1-1-B	Dihydrofolate Reductase Type 1 (cluster #1 Of 1), Bacterial	Bacteria	20	0.51	Binding ≤ 10μM
O30463-1-B	Dihydrofolate Reductase (cluster #1 Of 1), Bacterial	Bacteria	300	0.43	Binding ≤ 10μM
DYR-1-F	Dihydrofolate Reductase (cluster #1 Of 1), Fungal	Fungi	152	0.45	Binding ≤ 10μM
Z50339-1-O	Pneumocystis Carinii (cluster #1 Of 2), Other	Other	0	0.00	Functional ≤ 10μM
Z50362-1-O	Lactobacillus Casei (cluster #1 Of 1), Other	Other	103	0.47	Functional ≤ 10μM
Z50424-1-O	Cryptosporidium Parvum (cluster #1 Of 2), Other	Other	4000	0.36	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	9309	0.34	Functional ≤ 10μM
Z50472-1-O	Toxoplasma Gondii (cluster #1 Of 4), Other	Other	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)	1.00	4.4	-13.71	4	7	0	106	290.323	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	4.89	-42.71	5	7	1	107	291.331	5	↓ MOL2 SDF SMILES Flexibase

13282257

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	9	0.70	Binding ≤ 10μM
DRTS-1-E	Dihydrofolate Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3300	0.48	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	700	0.54	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)	2.16	5.56	-5.78	4	4	0	78	214.272	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	5.86	-25.84	5	4	1	79	215.28	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	2.2	-24.33	5	4	1	79	215.28	2	↓ MOL2 SDF SMILES Flexibase

17949002

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-2-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #2 Of 3), Eukaryotic	Eukaryotes	9000	0.59	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)	1.88	4.45	-10.76	3	3	0	50	179.248	3	↓ MOL2 SDF SMILES Flexibase

13472721

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	556	0.58	Binding ≤ 10μM
Z50425-9-O	Plasmodium Falciparum (cluster #9 Of 22), Other	Other	2300	0.53	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)	2.04	4.97	-5.54	4	4	0	78	220.663	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	5.28	-32.61	5	4	1	79	221.671	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	1.62	-29.45	5	4	1	79	221.671	1	↓ MOL2 SDF SMILES Flexibase

13858385

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	900	0.37	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)	1.67	7.37	-22.86	3	6	0	75	350.831	6	↓ MOL2 SDF SMILES Flexibase

5884512

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Chembo Pharma
- KB-291516

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	3542	0.38	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)	1.39	5.39	-11.71	4	6	0	96	274.324	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	1.99	-37.16	5	6	1	98	275.332	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	5.69	-38.36	5	6	1	98	275.332	5	↓ MOL2 SDF SMILES Flexibase

57464

Analogs

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Popular Name: Pyrimethamine Pyrimethamine

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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
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	80	0.58	Binding ≤ 10μM
DYR-1-E	Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic	Eukaryotes	2300	0.46	Binding ≤ 10μM
DRTS-1-E	Dihydrofolate Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	80	0.58	Functional ≤ 10μM
DYR-1-F	Dihydrofolate Reductase (cluster #1 Of 1), Fungal	Fungi	10	0.66	Binding ≤ 10μM
Z50339-1-O	Pneumocystis Carinii (cluster #1 Of 2), Other	Other	0	0.00	Functional ≤ 10μM
Z50418-5-O	Trypanosoma Brucei (cluster #5 Of 6), Other	Other	7000	0.42	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	80	0.58	Functional ≤ 10μM
Z50426-1-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other	Other	9900	0.41	Functional ≤ 10μM
Z50472-1-O	Toxoplasma Gondii (cluster #1 Of 4), Other	Other	700	0.51	Functional ≤ 10μM
Z80186-3-O	K562 (Erythroleukemia Cells) (cluster #3 Of 3), Other	Other	5000	0.44	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.84	6.53	-28.58	5	4	1	79	249.725	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	6.08	-5.33	4	4	0	78	248.717	2	↓ MOL2 SDF SMILES Flexibase

5974561

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	994	0.37	Binding ≤ 10μM
DRTS-1-E	Dihydrofolate Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2270	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)	3.02	8.56	-10.06	4	5	0	87	306.369	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	8.87	-35.75	5	5	1	88	307.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	5.16	-34.62	5	5	1	88	307.377	5	↓ MOL2 SDF SMILES Flexibase

146421

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Popular Name: LS-155344 LS-155344

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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
DRTS-3-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #3 Of 3), Eukaryotic	Eukaryotes	1947	0.47	Binding ≤ 10μM
Z50425-7-O	Plasmodium Falciparum (cluster #7 Of 22), Other	Other	31	0.62	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)	1.03	-5.02	-6.47	4	5	0	80	296.172	1	↓ MOL2 SDF SMILES Flexibase

16981849

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And 6 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-3-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #3 Of 3), Eukaryotic	Eukaryotes	20	0.67	Binding ≤ 10μM
Z50425-7-O	Plasmodium Falciparum (cluster #7 Of 22), Other	Other	546	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)	0.22	6.54	-23.07	5	5	1	82	218.284	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	6.76	-32.2	5	5	1	79	218.284	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.48	6.19	-5.13	4	5	0	75	217.276	1	↓ MOL2 SDF SMILES Flexibase

17040529

Analogs

3886785

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-3-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #3 Of 3), Eukaryotic	Eukaryotes	1584	0.48	Binding ≤ 10μM
Z50425-7-O	Plasmodium Falciparum (cluster #7 Of 22), Other	Other	65	0.59	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.67	7.23	-23.03	5	5	1	82	232.311	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.80	6.89	-11.94	4	5	0	78	231.303	1	↓ MOL2 SDF SMILES Flexibase

17126763

Analogs

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Popular Name: LS-155350 LS-155350

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Vendors

AKOS (make-on-demand)
- AKOS001661576

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-3-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #3 Of 3), Eukaryotic	Eukaryotes	5	0.68	Binding ≤ 10μM
Z50425-7-O	Plasmodium Falciparum (cluster #7 Of 22), Other	Other	294	0.54	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.39	6.36	-28.53	5	5	1	82	236.274	1	↓ MOL2 SDF SMILES Flexibase

1666576

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-3-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #3 Of 3), Eukaryotic	Eukaryotes	90	0.58	Binding ≤ 10μM
DRTS-1-E	Dihydrofolate Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	520	0.52	Functional ≤ 10μM
Z50425-7-O	Plasmodium Falciparum (cluster #7 Of 22), Other	Other	60	0.59	Functional ≤ 10μM
Z80691-1-O	BC Cell Line (cluster #1 Of 1), Other	Other	8900	0.42	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	4000	0.44	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.88	7.05	-24.58	5	5	1	82	252.729	1	↓ MOL2 SDF SMILES Flexibase

1233

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-3-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #3 Of 3), Eukaryotic	Eukaryotes	82	0.58	Binding ≤ 10μM
DYR-2-E	Dihydrofolate Reductase (cluster #2 Of 3), Eukaryotic	Eukaryotes	110	0.57	Binding ≤ 10μM
DRTS-1-E	Dihydrofolate Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	5800	0.43	Functional ≤ 10μM
DYR-1-F	Dihydrofolate Reductase (cluster #1 Of 1), Fungal	Fungi	450	0.52	Binding ≤ 10μM
Z50425-7-O	Plasmodium Falciparum (cluster #7 Of 22), Other	Other	8	0.67	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.90	7.06	-25.38	5	5	1	82	252.729	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.16	6.71	-4.72	4	5	0	75	251.721	1	↓ MOL2 SDF SMILES Flexibase

3076473

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-3-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #3 Of 3), Eukaryotic	Eukaryotes	8	0.54	Binding ≤ 10μM
Z50425-7-O	Plasmodium Falciparum (cluster #7 Of 22), Other	Other	39	0.49	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.56	10.55	-25.84	5	5	1	82	280.355	2	↓ MOL2 SDF SMILES Flexibase

3076474

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-3-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #3 Of 3), Eukaryotic	Eukaryotes	8	0.54	Binding ≤ 10μM
Z50425-7-O	Plasmodium Falciparum (cluster #7 Of 22), Other	Other	39	0.49	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.56	10.53	-25.9	5	5	1	82	280.355	2	↓ MOL2 SDF SMILES Flexibase

2571257

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	9300	0.29	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)	4.24	6.26	-13.39	3	5	0	73	374.775	6	↓ MOL2 SDF SMILES Flexibase

4322438

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-2-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #2 Of 3), Eukaryotic	Eukaryotes	1500	0.39	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)	1.52	4.04	-10.97	4	5	0	88	303.749	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.52	3.87	-39.99	5	5	1	89	304.757	4	↓ MOL2 SDF SMILES Flexibase

6118700

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	9700	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)	0.47	-10.96	-10.74	6	6	0	101	190.21	2	↓ MOL2 SDF SMILES Flexibase

5992377

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	800	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)	1.37	3.36	-15.58	3	5	0	93	324.789	4	↓ MOL2 SDF SMILES Flexibase

3133773

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	410	0.36	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)	2.31	8.74	-21.88	3	6	0	75	376.869	8	↓ MOL2 SDF SMILES Flexibase

13468996

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	9700	0.33	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)	2.09	3.96	-13.81	3	7	0	107	307.331	5	↓ MOL2 SDF SMILES Flexibase

128065

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	5200	0.39	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)	1.55	6.61	-12.78	4	4	0	59	273.361	6	↓ MOL2 SDF SMILES Flexibase

13469871

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	900	0.38	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)	3.91	7.19	-12.77	3	5	0	73	355.25	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = DRTS_PLAFK
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'DRTS\\_PLAFK' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=DRTS_PLAFK&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', {
        "annotation.name": "DRTS_PLAFK"        

    });
</script>