Protein profile

PA5234

oxidoreductase

Genome: NC_002516.2

Gene: PA5234 Structure source: AlphaFold UniProt Q9HTV6

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Amino acids 325

Annotations 1

Features 14

PDB binders 13

Druggability 0.816

Overview

Basic information about this protein and its source genome.

Accession: PA5234
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA5234
Status: annotated
Amino acids: 325
Structure source: AlphaFold

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 44.928
Human E-value: 1.06e-11
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Cytoplasmic

Selected Druggability evidence

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.816

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

Sequence Features

Domain/signature hits from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
123	267	Gene3D	G3DSA:3.40.50.720	-
28	87	Pfam	PF08240	Alcohol dehydrogenase GroES-like domain
28	87	InterPro	IPR013154	Alcohol dehydrogenase-like, N-terminal
1	323	CDD	cd08241	QOR1
10	322	SMART	SM00829	PKS_ER_names_mod
10	322	InterPro	IPR020843	Polyketide synthase, enoylreductase domain
151	279	Pfam	PF00107	Zinc-binding dehydrogenase
151	279	InterPro	IPR013149	Alcohol dehydrogenase-like, C-terminal
1	323	PANTHER	PTHR43677	SHORT-CHAIN DEHYDROGENASE/REDUCTASE
1	140	SUPERFAMILY	SSF50129	GroES-like
1	140	InterPro	IPR011032	GroES-like superfamily
10	318	Gene3D	G3DSA:3.90.180.10	-
111	274	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
111	274	InterPro	IPR036291	NAD(P)-binding domain superfamily

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

Loading 3D structure...

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Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA5234	AlphaFold	—	—	full sequence	—	Viewing

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
1				0.816

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

163 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
7FA	3TJM	P49327	344.5 Da LogP 7.38 TPSA 26.3	1 viol.	✓ Clean	`CCCCCC=CC/C=C\C/C=C\CCCCC[P@@](=O)(OC)F`
BMD	3PII	P42328	87.1 Da LogP 0.27 TPSA 43.1	✓ Ro5	✓ Clean	`CCCC(=O)N`
CAC	4PIV	P49327	137.0 Da LogP -0.52 TPSA 40.1	✓ Ro5	✓ Clean	`C[As](=O)(C)[O-]`
DH9	2PX6	P49327	513.8 Da LogP 6.40 TPSA 112.9	2 viol.	✓ Clean	`CCCCCCCCCCC[C@@H](C[C@@H]([C@H](CCCCCC)C(=O)O)O…`
DIF	2WEK	Q8N4Q0	296.2 Da LogP 4.36 TPSA 49.3	✓ Ro5	✓ Clean	`c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl`
DTT	2PX6	P49327	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
ETF	1RJW	P42328	100.0 Da LogP 0.54 TPSA 20.2	✓ Ro5	✓ Clean	`C(C(F)(F)F)O`
ETX	1R37	P39462	90.1 Da LogP 0.02 TPSA 29.5	✓ Ro5	✓ Clean	`CCOCCO`
FU2	3S2F	Q46UZ9	96.1 Da LogP 1.09 TPSA 30.2	✓ Ro5	✓ Clean	`c1cc(oc1)C=O`
ISP	3S2F	Q46UZ9	140.1 Da LogP 0.50 TPSA 66.8	✓ Ro5	✓ Clean	`CC(C)OP(=O)(O)O`
TCL	4W9N	P49327	289.5 Da LogP 5.14 TPSA 29.5	1 viol.	✓ Clean	`c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl`
X1H	2X1H	Q8N4Q0	376.4 Da LogP 5.22 TPSA 66.8	1 viol.	✓ Clean	`COc1ccc(cc1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O`
ZEP	7MHD	P49327	404.5 Da LogP 4.57 TPSA 50.3	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1ccc(cc1)c2csc(n2)Cc3ccccc3F`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL3623457	P49327	8.52	457.5 Da LogP 3.72 TPSA 83.9	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3c…`
CHEMBL3646811	P49327	8.52	457.5 Da LogP 3.72 TPSA 83.9	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3c…`
CHEMBL3646807	P49327	8.30	441.5 Da LogP 3.82 TPSA 86.8	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc3cc[nH]c3c2)ccc1-n1c(C[C@@H]2CCN(C(…`
CHEMBL3646804	P49327	8.22	428.5 Da LogP 3.77 TPSA 84.1	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3c…`
2W4	P49327	8.11	428.5 Da LogP 3.77 TPSA 84.1	✓ Ro5	✓ Clean	`c1cc(ccc1c2ccc3c(c2)cco3)N4C(=NNC4=O)C[C@@H]5CC…`
CHEMBL3623458	P49327	8.10	492.6 Da LogP 4.20 TPSA 88.8	✓ Ro5	✓ Clean	`Cn1ncc2c(=O)n(C[C@@H]3CCN(C(=O)C4CC4)C3)c(-c3cc…`
CHEMBL4450081	P49327	8.00	401.5 Da LogP 2.71 TPSA 73.7	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2cnc3ccccc3c2)cc1)N1CCN(C(=O)C2(O)C…`
CHEMBL4462401	P49327	7.96	407.5 Da LogP 2.77 TPSA 73.7	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccc3scnc3c2)cc1)N1CCN(C(=O)C2(O)CC…`
CHEMBL4553437	P49327	7.96	401.5 Da LogP 2.71 TPSA 73.7	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccc3cnccc3c2)cc1)N1CCN(C(=O)C2(O)C…`
CHEMBL4440024	P49327	7.92	403.5 Da LogP 2.65 TPSA 65.8	✓ Ro5	✓ Clean	`Cn1ccc2cc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)c…`
CHEMBL3623459	P49327	7.89	412.5 Da LogP 3.75 TPSA 79.7	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](Cn2cnnc2-c2ccc(-c3ccc4[nH]…`
CHEMBL3646805	P49327	7.89	442.5 Da LogP 2.92 TPSA 88.8	✓ Ro5	✓ Clean	`Cn1cnc2cc(-c3ccc(-n4c(C[C@@H]5CCN(C(=O)C6CC6)C5…`
CHEMBL3646808	P49327	7.80	413.5 Da LogP 3.12 TPSA 86.8	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC(Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4cc[…`
CHEMBL4529391	P49327	7.80	389.5 Da LogP 2.64 TPSA 76.6	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccc3[nH]ccc3c2)cc1)N1CCN(C(=O)C2(O…`
CHEMBL3623456	P49327	7.70	419.5 Da LogP 4.30 TPSA 56.4	✓ Ro5	✓ Clean	`CN(C[C@@H]1CCN(C(=O)C2CC2)C1)C(=O)c1ccc(-c2ccc3…`
CHEMBL3646803	P49327	7.70	442.5 Da LogP 3.79 TPSA 73.3	✓ Ro5	✓ Clean	`Cn1nc(C[C@@H]2CCN(C(=O)C3CC3)C2)n(-c2ccc(-c3ccc…`
CHEMBL4126247	P49327	7.70	464.6 Da LogP 4.28 TPSA 65.9	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-…`
CHEMBL4127623	P49327	7.70	464.6 Da LogP 4.28 TPSA 65.9	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-…`
CHEMBL5802102	P49327	7.69	517.6 Da LogP 4.53 TPSA 73.2	1 viol.	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cc(F)ccc4c3)cc2F)N(C[C@@…`
CHEMBL4129012	P49327	7.66	485.6 Da LogP 3.76 TPSA 70.8	✓ Ro5	✓ Clean	`Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCN(…`
CHEMBL4127804	P49327	7.64	490.6 Da LogP 4.80 TPSA 65.9	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-…`
CHEMBL4127964	P49327	7.60	481.6 Da LogP 5.03 TPSA 53.0	1 viol.	✓ Clean	`O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-…`
CHEMBL4575847	P49327	7.58	404.5 Da LogP 2.05 TPSA 78.7	✓ Ro5	✓ Clean	`Cn1ncc2ccc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)…`
CHEMBL4125752	P49327	7.55	493.6 Da LogP 4.13 TPSA 70.8	✓ Ro5	✓ Clean	`Cn1cc(-c2ccc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4C…`
CHEMBL4128143	P49327	7.55	467.6 Da LogP 4.87 TPSA 66.1	✓ Ro5	✓ Clean	`CC1(C(=O)N2CC[C@@H](CN3C(=O)C4(CC4)N=C3c3ccc(-c…`
CHEMBL5822742	P49327	7.55	487.6 Da LogP 5.02 TPSA 53.0	1 viol.	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cc(F)ccc4c3)cc2F)N(CC2CN…`
4XN	P49327	7.52	467.6 Da LogP 3.62 TPSA 70.8	✓ Ro5	✓ Clean	`Cn1c2ccc(cc2cn1)c3ccc(cc3)C4=NC5(CC5)C(=O)N4C[C…`
CHEMBL3617746	P49327	7.52	529.6 Da LogP 3.63 TPSA 91.0	1 viol.	✓ Clean	`Cn1cc(-c2ccc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4C…`
CHEMBL5824348	P49327	7.52	503.5 Da LogP 4.14 TPSA 73.2	1 viol.	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cc(F)ccc4c3)cc2F)N(CC2CN…`
CHEMBL4129575	P49327	7.50	453.5 Da LogP 3.61 TPSA 81.7	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-…`
CHEMBL4518496	P49327	7.50	401.5 Da LogP 2.71 TPSA 73.7	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccc3ccccc3n2)cc1)N1CCN(C(=O)C2(O)C…`
CHEMBL4129431	P49327	7.48	453.5 Da LogP 3.61 TPSA 81.7	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-…`
CHEMBL4466578	P49327	7.48	403.5 Da LogP 2.65 TPSA 65.8	✓ Ro5	✓ Clean	`Cn1c(-c2ccc(C(=O)N3CCN(C(=O)C4(O)CC4)CC3)cc2)cc…`
CHEMBL5867199	P49327	7.48	501.6 Da LogP 5.41 TPSA 53.0	2 viol.	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cc(F)ccc4c3)cc2F)N(C[C@@…`
CHEMBL5957211	P49327	7.48	501.6 Da LogP 5.41 TPSA 53.0	2 viol.	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cc(F)ccc4c3)cc2F)N(CC2CC…`
CHEMBL5922011	P49327	7.47	497.6 Da LogP 5.58 TPSA 53.0	1 viol.	✓ Clean	`Cc1cc(-c2ccc3cc(F)ccc3c2)ccc1C1=NC(C)(C)C(=O)N1…`
CHEMBL6003285	P49327	7.46	487.6 Da LogP 5.02 TPSA 53.0	1 viol.	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cccc(F)c4c3)cc2F)N(CC2CN…`
CHEMBL5788711	P49327	7.45	501.6 Da LogP 5.41 TPSA 53.0	2 viol.	✓ Clean	`CC1(C(=O)N2CC(CN3C(=O)C(C)(C)N=C3c3ccc(-c4ccc5c…`
CHEMBL4126768	P49327	7.44	469.5 Da LogP 3.59 TPSA 86.4	✓ Ro5	✓ Clean	`O=C(N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4…`
CHEMBL3646810	P49327	7.40	436.5 Da LogP 3.18 TPSA 80.2	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)C5CC5)C4)n…`
CHEMBL5985038	P49327	7.40	492.6 Da LogP 5.04 TPSA 65.9	1 viol.	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc(-c4ccncc4)cc3)cc2)N(C[C@…`
CHEMBL3623462	P49327	7.39	454.6 Da LogP 4.46 TPSA 68.8	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3c[nH]c4ccccc34)cc2)N(C[C@@H]…`
CHEMBL4126984	P49327	7.39	452.6 Da LogP 4.21 TPSA 68.8	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-…`
CHEMBL5827707	P49327	7.39	490.6 Da LogP 4.92 TPSA 76.8	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc3cc(C#N)ccc3c2)ccc1C1=NC(C)(C)C(=O)…`
CHEMBL4126126	P49327	7.38	470.6 Da LogP 4.34 TPSA 65.9	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-…`
CHEMBL5760930	P49327	7.37	501.6 Da LogP 5.41 TPSA 53.0	2 viol.	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cccc(F)c4c3)cc2F)N(CC2CC…`
CHEMBL6034162	P49327	7.37	511.6 Da LogP 5.97 TPSA 53.0	2 viol.	✓ Clean	`Cc1cc(-c2ccc3cc(F)ccc3c2)ccc1C1=NC(C)(C)C(=O)N1…`
CHEMBL6049457	P49327	7.37	501.6 Da LogP 5.41 TPSA 53.0	2 viol.	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cccc(F)c4c3)cc2F)N(C[C@@…`
CHEMBL4126304	P49327	7.34	453.5 Da LogP 4.48 TPSA 66.1	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-…`
CHEMBL5974575	P49327	7.34	483.6 Da LogP 5.27 TPSA 53.0	1 viol.	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cccc(F)c4c3)cc2)N(C[C@@H…`
CHEMBL5977971	P49327	7.34	484.6 Da LogP 4.67 TPSA 65.9	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cccnc4c3)cc2F)N(C[C@@H]2…`
CHEMBL3617741	P49327	7.32	454.6 Da LogP 4.46 TPSA 68.8	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4[nH]ccc4c3)cc2)N(C[C@@H]…`
CHEMBL4129046	P49327	7.30	448.0 Da LogP 4.39 TPSA 53.0	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-…`
CHEMBL4127608	P49327	7.29	481.6 Da LogP 3.93 TPSA 70.8	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc3c(cnn3C)c2)ccc1C1=NC2(CC2)C(=O)N1C…`
CHEMBL6032013	P49327	7.28	510.6 Da LogP 5.18 TPSA 65.9	2 viol.	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc(-c4ccncc4)cc3)cc2F)N(C[C…`
CHEMBL5839177	P49327	7.27	523.7 Da LogP 5.08 TPSA 70.8	2 viol.	✓ Clean	`Cc1cc(-c2ccc(-c3cnn(C)c3)cc2)ccc1C1=NC(C)(C)C(=…`
KUA	P49327	7.27	391.4 Da LogP 2.30 TPSA 86.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)nc(o2)c3ccc(cc3)C(=O)N4CCN(CC4)C(=O)…`
CHEMBL5749984	P49327	7.26	484.6 Da LogP 4.67 TPSA 65.9	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cnccc4c3)cc2F)N(C[C@@H]2…`
CHEMBL5855781	P49327	7.26	483.6 Da LogP 5.27 TPSA 53.0	1 viol.	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cc(F)ccc4c3)cc2)N(C[C@@H…`
CHEMBL5876718	P49327	7.26	527.6 Da LogP 4.91 TPSA 70.8	1 viol.	✓ Clean	`Cn1cc(-c2ccc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4C…`
CHEMBL5969695	P49327	7.26	484.6 Da LogP 4.67 TPSA 65.9	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cnccc4c3)cc2F)N(CC2CCN(C…`
CHEMBL5997576	P49327	7.26	515.6 Da LogP 5.80 TPSA 53.0	2 viol.	✓ Clean	`CC1(C(=O)N2CC[C@@H](CN3C(=O)C(C)(C)N=C3c3ccc(-c…`
CHEMBL3617742	P49327	7.25	466.6 Da LogP 4.53 TPSA 65.9	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cccnc4c3)cc2)N(C[C@@H]2C…`
CHEMBL4570684	P49327	7.24	407.5 Da LogP 2.77 TPSA 73.7	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2nc3ccccc3s2)cc1)N1CCN(C(=O)C2(O)CC…`
CHEMBL5858978	P49327	7.23	466.6 Da LogP 4.53 TPSA 65.9	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cnccc4c3)cc2)N(C[C@@H]2C…`
CHEMBL5870379	P49327	7.22	503.6 Da LogP 3.12 TPSA 91.0	1 viol.	✓ Clean	`Cn1cnc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(…`
CHEMBL4445590	P49327	7.21	409.4 Da LogP 2.44 TPSA 86.9	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2nc3cc(F)ccc3o2)cc1)N1CCN(C(=O)C2(O…`
CHEMBL5943600	P49327	7.20	513.6 Da LogP 4.52 TPSA 70.8	1 viol.	✓ Clean	`Cn1cc(-c2ccc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4C…`
CHEMBL6030711	P49327	7.20	497.6 Da LogP 4.56 TPSA 70.8	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc3c(cnn3C)c2)ccc1C1=NC(C)(C)C(=O)N1C…`
CHEMBL5863279	P49327	7.18	501.6 Da LogP 4.40 TPSA 70.8	1 viol.	✓ Clean	`Cn1ncc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(…`
CHEMBL6035580	P49327	7.18	513.6 Da LogP 4.52 TPSA 70.8	1 viol.	✓ Clean	`Cn1cc(-c2ccc(-c3ccc(C4=NC(C)(C)C(=O)N4CC4CN(C(=…`
CHEMBL5881362	P49327	7.17	470.5 Da LogP 4.28 TPSA 65.9	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cnccc4c3)cc2F)N(CC2CN(C(…`
CHEMBL4127027	P49327	7.16	453.5 Da LogP 3.23 TPSA 70.8	✓ Ro5	✓ Clean	`Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4CC4CN(C(=O)C…`
CHEMBL4575998	P49327	7.16	425.9 Da LogP 2.96 TPSA 86.9	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2nc3cc(Cl)ccc3o2)cc1)N1CCN(C(=O)C2(…`
CHEMBL6039031	P49327	7.16	472.6 Da LogP 4.60 TPSA 68.8	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3c[nH]c4ccccc34)cc2F)N(CC2CCN…`
CHEMBL6058681	P49327	7.16	472.6 Da LogP 4.60 TPSA 68.8	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3c[nH]c4ccccc34)cc2F)N(C[C@@H…`
CHEMBL6051120	P49327	7.14	516.6 Da LogP 5.60 TPSA 68.8	2 viol.	✓ Clean	`CC1(c2ccccc2)N=C(c2ccc(-c3ccc4[nH]ccc4c3)cc2)N(…`
CHEMBL5750822	P49327	7.12	509.7 Da LogP 4.69 TPSA 70.8	1 viol.	✓ Clean	`Cc1cc(-c2ccc(-c3cnn(C)c3)cc2)ccc1C1=NC(C)(C)C(=…`
CHEMBL1834184	P49327	7.10	391.5 Da LogP 4.15 TPSA 75.4	✓ Ro5	✓ Clean	`CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccc…`
CHEMBL4129242	P49327	7.10	483.6 Da LogP 4.25 TPSA 75.3	✓ Ro5	✓ Clean	`O=C([C@@H]1CCCO1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2…`
CHEMBL5929854	P49327	7.10	501.6 Da LogP 4.40 TPSA 70.8	1 viol.	✓ Clean	`Cn1cnc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(…`
CHEMBL5990353	P49327	7.10	497.6 Da LogP 4.56 TPSA 70.8	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc3c(c2)ncn3C)ccc1C1=NC(C)(C)C(=O)N1C…`
CHEMBL5976657	P49327	7.09	455.6 Da LogP 4.73 TPSA 66.1	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4occc4c3)cc2)N(C[C@@H]2CC…`
CHEMBL4129240	P49327	7.08	495.6 Da LogP 4.40 TPSA 70.8	✓ Ro5	✓ Clean	`Cn1ncc2cc(-c3ccc(C4=NC5(CCCC5)C(=O)N4C[C@@H]4CC…`
CHEMBL5860543	P49327	7.07	503.6 Da LogP 3.12 TPSA 91.0	1 viol.	✓ Clean	`Cn1ncc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(…`
CHEMBL4565279	P49327	7.05	409.4 Da LogP 2.44 TPSA 86.9	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2nc3ccc(F)cc3o2)cc1)N1CCN(C(=O)C2(O…`
CHEMBL5802991	P49327	7.05	470.5 Da LogP 4.28 TPSA 65.9	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cccnc4c3)cc2F)N(CC2CN(C(…`
CHEMBL5923558	P49327	7.04	499.6 Da LogP 3.29 TPSA 91.0	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc3c(c2)ncn3C)ccc1C1=NC(C)(C)C(=O)N1C…`
CHEMBL3617744	P49327	7.03	487.6 Da LogP 4.01 TPSA 70.8	✓ Ro5	✓ Clean	`Cn1ncc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(…`
CHEMBL5892433	P49327	7.02	469.6 Da LogP 4.88 TPSA 53.0	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cc(F)ccc4c3)cc2)N(CC2CN(…`
CHEMBL4440104	P49327	7.01	425.9 Da LogP 2.96 TPSA 86.9	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2nc3ccc(Cl)cc3o2)cc1)N1CCN(C(=O)C2(…`
CHEMBL5798983	P49327	7.00	487.6 Da LogP 4.01 TPSA 70.8	✓ Ro5	✓ Clean	`Cn1cnc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4CC4CN(C(=O)C…`
CHEMBL5788930	P49327	6.99	483.6 Da LogP 4.17 TPSA 70.8	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc3c(c2)ncn3C)ccc1C1=NC(C)(C)C(=O)N1C…`
CHEMBL5829181	P49327	6.99	495.6 Da LogP 4.38 TPSA 70.8	✓ Ro5	✓ Clean	`Cn1cc(-c2ccc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4C…`
CHEMBL4454062	P49327	6.96	402.9 Da LogP 2.96 TPSA 60.9	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2cc(Cl)ccc2F)cc1)N1CCN(C(=O)C2(O)CC…`
CHEMBL4457855	P49327	6.96	402.9 Da LogP 2.96 TPSA 60.9	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccc(Cl)cc2F)cc1)N1CCN(C(=O)C2(O)CC…`
CHEMBL5917086	P49327	6.96	473.6 Da LogP 3.62 TPSA 70.8	✓ Ro5	✓ Clean	`Cn1ncc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4CC4CN(C(=O)C…`
CHEMBL5865379	P49327	6.94	490.6 Da LogP 4.73 TPSA 65.9	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3nc4ccccc4s3)cc2F)N(C[C@@H]2C…`
CHEMBL4126572	P49327	6.92	464.6 Da LogP 4.28 TPSA 65.9	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-…`
CHEMBL5768401	P49327	6.92	473.5 Da LogP 4.82 TPSA 66.1	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4occc4c3)cc2)N(C[C@@H]2CC…`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC12501520	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC12503237	1.000	223.3 Da LogP 1.11 TPSA 72.7	✓ Ro5	✓ Clean	`C/C=C/C/C=C\CCC(=O)[C@H]1O[C@H]1C(N)=O`
ZINC12503240	1.000	223.3 Da LogP 1.11 TPSA 72.7	✓ Ro5	✓ Clean	`C/C=C\C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O`
ZINC1281	1.000	296.2 Da LogP 4.36 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC136146	1.000	287.2 Da LogP 4.56 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O`
ZINC1532443	1.000	223.3 Da LogP 1.11 TPSA 72.7	✓ Ro5	✓ Clean	`C/C=C/C/C=C/CCC(=O)[C@@H]1O[C@@H]1C(N)=O`
ZINC1705577	1.000	223.3 Da LogP 1.11 TPSA 72.7	✓ Ro5	✓ Clean	`C/C=C/C/C=C/CCC(=O)[C@@H]1O[C@H]1C(N)=O`
ZINC213208	1.000	345.4 Da LogP 3.12 TPSA 63.2	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)c1ccc(-c2csc(-c3cccnc3)n2)cc1`
ZINC25764343	1.000	345.5 Da LogP 2.67 TPSA 53.5	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1ccc(N2CCc3ccccc3C2)nc1`
ZINC3874716	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4102315	1.000	223.3 Da LogP 1.11 TPSA 72.7	✓ Ro5	✓ Clean	`C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O`
ZINC4283769	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521306	1.000	223.3 Da LogP 1.11 TPSA 72.7	✓ Ro5	✓ Clean	`C/C=C/C/C=C/CCC(=O)[C@H]1O[C@@H]1C(N)=O`
ZINC4521548	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5004658	1.000	223.3 Da LogP 1.11 TPSA 72.7	✓ Ro5	✓ Clean	`C/C=C\C/C=C\CCC(=O)[C@H]1O[C@H]1C(N)=O`
ZINC5178829	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC118714272	0.875	428.5 Da LogP 3.77 TPSA 84.1	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@H](Cc2n[nH]c(=O)n2-c2ccc(-c3cc…`
ZINC5650743	0.875	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC98208332	0.875	428.5 Da LogP 3.77 TPSA 84.1	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3c…`
ZINC2506700	0.800	340.6 Da LogP 4.47 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Br`
ZINC26395789	0.800	279.7 Da LogP 3.85 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(F)cccc1Cl`
ZINC3607270	0.800	309.3 Da LogP 4.02 TPSA 38.3	✓ Ro5	✓ Clean	`O=C(COc1ccccc1)Nc1ccc(SC(F)F)cc1`
ZINC33998501	0.795	362.4 Da LogP 4.92 TPSA 77.8	✓ Ro5	✓ Clean	`O=C(c1ccc(O)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12`
ZINC3235314	0.792	375.3 Da LogP 4.62 TPSA 47.6	✓ Ro5	✓ Clean	`O=C(COc1cccc(OC(F)F)c1)Nc1ccc(SC(F)F)cc1`
ZINC27663267	0.787	345.4 Da LogP 3.12 TPSA 63.2	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)c1cccc(-c2csc(-c3cccnc3)n2)c1`
ZINC2502850	0.771	373.5 Da LogP 3.90 TPSA 63.2	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1ccc(-c2csc(-c3cccnc3)n2)cc1`
ZINC352023	0.767	344.5 Da LogP 3.73 TPSA 50.3	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)c1ccc(-c2csc(-c3ccccc3)n2)cc1`
ZINC25765622	0.765	393.5 Da LogP 3.86 TPSA 53.5	✓ Ro5	✓ Clean	`CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCc3ccccc3C2)nc1`
ZINC8887718	0.756	316.4 Da LogP 3.28 TPSA 59.9	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(-c2csc(-c3cccnc3)n2)cc1`
ZINC2383046	0.743	312.2 Da LogP 4.07 TPSA 69.6	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl`
ZINC1772572762	0.741	409.4 Da LogP 2.44 TPSA 86.9	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2nc3ccc(F)cc3o2)cc1)N1CCN(C(=O)C2(O…`
ZINC1473156	0.740	388.2 Da LogP 4.78 TPSA 38.3	✓ Ro5	✓ Clean	`O=C(COc1cccc(Br)c1)Nc1ccc(SC(F)F)cc1`
ZINC16018905	0.740	343.8 Da LogP 4.67 TPSA 38.3	✓ Ro5	✓ Clean	`O=C(COc1cccc(Cl)c1)Nc1ccc(SC(F)F)cc1`
ZINC3805798	0.737	354.2 Da LogP 3.91 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC25784592	0.735	373.5 Da LogP 3.45 TPSA 53.5	✓ Ro5	✓ Clean	`CC(C)N(C(C)C)S(=O)(=O)c1ccc(N2CCc3ccccc3C2)nc1`
ZINC59842900	0.735	321.4 Da LogP 2.88 TPSA 49.6	✓ Ro5	✓ Clean	`CN1CCN(C(=O)c2ccc(-c3nc4ccccc4o3)cc2)CC1`
ZINC9609898	0.731	350.5 Da LogP 3.34 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(-c2csc(NC(=O)C3CCCC3)n2)cc1`
ZINC59842894	0.729	292.3 Da LogP 3.73 TPSA 46.3	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2nc3ccccc3o2)cc1)N1CCCC1`
ZINC13558626	0.722	310.2 Da LogP 4.45 TPSA 38.3	✓ Ro5	✓ Clean	`COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC19898608	0.722	461.6 Da LogP 3.48 TPSA 97.8	✓ Ro5	✓ Clean	`COc1ccc(O[C@@H](C)C(=O)Nc2nc(-c3ccc(S(=O)(=O)N(…`
ZINC19898609	0.722	461.6 Da LogP 3.48 TPSA 97.8	✓ Ro5	✓ Clean	`COc1ccc(O[C@H](C)C(=O)Nc2nc(-c3ccc(S(=O)(=O)N(C…`
ZINC59842895	0.714	306.4 Da LogP 4.12 TPSA 46.3	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2nc3ccccc3o2)cc1)N1CCCCC1`
ZINC14196877	0.712	351.5 Da LogP 2.74 TPSA 53.5	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1ccc(N2CCc3sccc3C2)nc1`
ZINC39330321	0.703	323.2 Da LogP 4.37 TPSA 32.3	✓ Ro5	✓ Clean	`CN(C)C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC6095281	0.703	312.2 Da LogP 4.07 TPSA 69.6	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(Cl)ccc(O)c1Cl`
ZINC44699349	0.700	412.2 Da LogP 3.45 TPSA 101.9	✓ Ro5	✓ Clean	`O=C(O)COC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC44699432	0.700	470.3 Da LogP 2.99 TPSA 128.2	✓ Ro5	✓ Clean	`O=C(O)COC(=O)COC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)ccc…`
ZINC59842901	0.700	308.3 Da LogP 2.97 TPSA 55.6	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2nc3ccccc3o2)cc1)N1CCOCC1`
ZINC8937049	0.700	353.5 Da LogP 2.80 TPSA 79.4	✓ Ro5	✓ Clean	`CC(C)C(=O)Nc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.