Protein profile

PA0148

adenosine deaminase

Genome: NC_002516.2

Gene: PA0148 Structure source: Experimental + AlphaFold UniProt Q9I6Y4

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Amino acids 316

Annotations 7

Features 13

PDB binders 12

Druggability 0.755

Overview

Basic information about this protein and its source genome.

Accession: PA0148
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0148
Status: annotated
Amino acids: 316
Structure source: Experimental + AlphaFold

3.5.4.2

GO:0000034 Catalysis of the reaction: adenine + H+ + H2O = hypoxanthine + NH4+. GO:0008270 Binding to a zinc ion (Zn). GO:0006146 The chemical reactions and pathways resulting in the breakdown of adenine, 6-aminopurine, one of the 5 main bases found in nucleic acids and a component of numerous important derivatives of its corresponding ribonucleoside, adenosine. GO:0043103 Any process that generates hypoxanthine, 6-hydroxy purine, from derivatives of it without de novo synthesis. GO:0009117 The chemical reactions and pathways involving a nucleotide, a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the glycose moiety; may be mono-, di- or triphosphate; this definition includes cyclic nucleotides (nucleoside cyclic phosphates). GO:0019239 Catalysis of the removal of an amino group from a substrate, producing a substituted or nonsubstituted ammonia (NH4+/NH2R).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 30.952
Human E-value: 4.38e-17
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 0.755

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MYEWLNALPKAELHLHLEGTLEPELLFALAERNRIALPWNDVETLRKAYAFNNLQEFLDLYYAGADVLRTEQDFYDLTWAYLQKCKAQNVVHVEPFFDPQTHTDRGIPFEVVLAGIRAALRDGEKLLGIRHGLILSFLRHLSEEQAQKTLDQALPFRDAFIAVGLDSSEVGHPPSKFQRVFDRARSEGFLTVAHAGEEGPPEYIWEALDLLKVERIDHGVRAFEDERLMRRLIDEQIPLTVCPLSNTKLCVFDDMSQHTILDMLERGVKVTVNSDDPAYFGGYVTENFHALQQSLGMTEEQARRLAQNSLDARLVK

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Enzyme Commission (EC)

3.5.4.2

Gene Ontology (GO)

GO:0000034 Catalysis of the reaction: adenine + H+ + H2O = hypoxanthine + NH4+.
GO:0008270 Binding to a zinc ion (Zn).
GO:0006146 The chemical reactions and pathways resulting in the breakdown of adenine, 6-aminopurine, one of the 5 main bases found in nucleic acids and a component of numerous important derivatives of its corresponding ribonucleoside, adenosine.
GO:0043103 Any process that generates hypoxanthine, 6-hydroxy purine, from derivatives of it without de novo synthesis.
GO:0009117 The chemical reactions and pathways involving a nucleotide, a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the glycose moiety; may be mono-, di- or triphosphate; this definition includes cyclic nucleotides (nucleoside cyclic phosphates).
GO:0019239 Catalysis of the removal of an amino group from a substrate, producing a substituted or nonsubstituted ammonia (NH4+/NH2R).

Sequence Features

Domain/signature hits from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
1	316	Gene3D	G3DSA:3.20.20.140	-
8	312	NCBIfam	TIGR01430	adenosine deaminase
8	312	InterPro	IPR006330	Adenosine/adenine deaminase
1	315	PANTHER	PTHR43114	ADENINE DEAMINASE
1	315	InterPro	IPR006330	Adenosine/adenine deaminase
1	316	FunFam	G3DSA:3.20.20.140:FF:000039	Adenine deaminase
8	312	CDD	cd01320	ADA
4	316	Hamap	MF_01962	Adenine deaminase.
4	316	InterPro	IPR028892	Adenine deaminase type 2
9	312	Pfam	PF00962	Adenosine deaminase
9	312	InterPro	IPR001365	Adenosine deaminase domain
2	312	SUPERFAMILY	SSF51556	Metallo-dependent hydrolases
2	312	InterPro	IPR032466	Metal-dependent hydrolase

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

4 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 3PAO	X-ray	2.49 Å	A,B	99.7% 2-316	PDBe RCSB PDBj File	Viewing
PDB 3OU8	X-ray	2.51 Å	A,B	99.7% 2-316	PDBe RCSB PDBj File	Loaded
PDB 3PBM	X-ray	2.59 Å	A,B	99.7% 2-316	PDBe RCSB PDBj File	Loaded
PDB 3PAN	X-ray	2.63 Å	A,B	99.7% 2-316	PDBe RCSB PDBj File	Loaded
AlphaFold PA0148	AlphaFold	—	—	full sequence	—	Loaded

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
3				0.755
4				0.306

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				7.19	0.374
2				1.53	0.023

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
2				0.476
3				0.233

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.

162 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
3D1	3IAR	P00813	251.2 Da LogP -0.95 TPSA 119.3	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N`
9DI	3KM8	P03958	267.2 Da LogP -1.59 TPSA 131.5	✓ Ro5	✓ Clean	`c1c(c2c([nH]1)C(=O)NC=N2)[C@H]3[C@@H]([C@@H]([C…`
ADE	3RYS	A1R3U3	135.1 Da LogP -0.06 TPSA 80.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)c(ncn2)N`
CXS	6N91	Q9KNI7	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NCCCS(=O)(=O)O`
DCF	1A4L	P03958	268.3 Da LogP -1.18 TPSA 112.1	✓ Ro5	✓ Clean	`c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)N=CNC[C@H]…`
FR2	1NDW	P56658	259.3 Da LogP 1.15 TPSA 81.1	✓ Ro5	✓ Clean	`c1ccc(cc1)CC[C@H](CO)n2cc(nc2)C(=O)N`
FR3	1NDY	P56658	309.4 Da LogP 2.30 TPSA 81.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)cccc2CC[C@H](CO)n3cc(nc3)C(=O)N`
FRK	1WXY	P56658	382.5 Da LogP 5.41 TPSA 82.5	1 viol.	✓ Clean	`CCCCCC(=O)Nc1nc(c(s1)c2ccc(cc2)O)c3ccc(cc3)O`
FRL	1WXZ	P56658	424.9 Da LogP 4.00 TPSA 107.2	✓ Ro5	✓ Clean	`C[C@@H](C(CCc1cccc2c1oc(n2)c3ccc(cc3)Cl)n4cc(nc…`
HPR	1UIO	P03958	270.2 Da LogP -2.19 TPSA 131.2	✓ Ro5	✓ Clean	`c1nc2c(c(n1)O)NCN2[C@H]3[C@@H]([C@@H]([C@H](O3)…`
PRH	1A4M	P03958	271.3 Da LogP -2.83 TPSA 133.6	✓ Ro5	✓ Clean	`c1[nH+]c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)…`
PUR	1FKW	P03958	253.2 Da LogP -2.14 TPSA 114.8	✓ Ro5	✓ Clean	`c1c2c(ncn1)n(c[nH+]2)[C@H]3[C@@H]([C@@H]([C@H](…`

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
CHEMBL1651377	P00813	11.00	282.3 Da LogP -1.73 TPSA 132.7	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](n2cnc3c2N=CN=C[C@@H]3O)[C@H](O)…`
CHEMBL284483	P56658	11.00	284.3 Da LogP -2.21 TPSA 132.4	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C…`
CHEMBL604966	P00813	11.00	283.3 Da LogP -0.98 TPSA 120.3	✓ Ro5	✓ Clean	`OC[C@@H]1OC(n2cnc3c2N=CCC[C@H]3O)[C@@H](O)[C@H]…`
CHEMBL1651379	P56658	10.28	291.4 Da LogP 2.52 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCCCC[C@@H](O)Cn1cc2c(N)ncnc2n1`
CHEMBL363042	P56658	9.89	275.4 Da LogP 3.55 TPSA 69.6	✓ Ro5	✓ Clean	`CCCCCCCCCCn1cc2c(N)ncnc2n1`
CHEMBL190239	P56658	9.55	291.4 Da LogP 2.52 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCCCCC(O)Cn1cc2c(N)ncnc2n1`
CHEMBL5864154	P00813	9.40	535.6 Da LogP 2.99 TPSA 162.3	2 viol.	✓ Clean	`Nc1nc2c(cnn2[C@@H](C(=O)NCc2cccc(C3(O)CCC3)n2)c…`
CHEMBL190495	P56658	9.33	289.4 Da LogP 3.94 TPSA 69.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCn1cc2c(N)ncnc2n1`
CHEMBL5818178	P00813	9.30	493.5 Da LogP 3.10 TPSA 142.1	✓ Ro5	✓ Clean	`Cc1cccnc1CNC(=O)[C@@](C)(c1ccccc1)n1ncc2c1nc(N)…`
CHEMBL42063	P56658	9.29	325.4 Da LogP 2.66 TPSA 89.8	✓ Ro5	✓ Clean	`Cc1ccccc1CCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21`
CHEMBL4202457	P56658	9.22	376.3 Da LogP 2.73 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(Br)c1)n1cnc2c(N)ncnc21`
CHEMBL5755688	P00813	9.22	493.5 Da LogP 3.10 TPSA 142.1	✓ Ro5	✓ Clean	`Cc1cccnc1CNC(=O)C(C)(c1ccccc1)n1ncc2c1nc(N)n1nc…`
CHEMBL6005828	P00813	9.22	478.5 Da LogP 3.26 TPSA 129.2	✓ Ro5	✓ Clean	`Nc1nc2c(cnn2[C@H](C(=O)NCCc2ccccc2)c2ccccc2)c2n…`
CHEMBL5813207	P00813	9.15	464.5 Da LogP 3.22 TPSA 129.2	✓ Ro5	✓ Clean	`Nc1nc2c(cnn2[C@@H](C(=O)NCc2ccccc2)c2ccccc2)c2n…`
CHEMBL6000417	P00813	9.15	493.5 Da LogP 3.10 TPSA 142.1	✓ Ro5	✓ Clean	`Cc1ccc(CNC(=O)[C@@](C)(c2ccccc2)n2ncc3c2nc(N)n2…`
CHEMBL295003	P56658	9.12	325.4 Da LogP 2.74 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCCCc1ccccc1)n1cnc2c(N)ncnc21`
CHEMBL295417	P56658	9.05	311.4 Da LogP 2.35 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCCc1ccccc1)n1cnc2c(N)ncnc21`
CHEMBL5868228	P00813	9.05	509.5 Da LogP 2.80 TPSA 151.3	2 viol.	✓ Clean	`COc1ccc(CNC(=O)[C@@](C)(c2ccccc2)n2ncc3c2nc(N)n…`
CHEMBL6059148	P00813	9.05	535.6 Da LogP 2.99 TPSA 162.3	2 viol.	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCc2cccc(C3(O)CCC3)n2)c2cccc…`
CHEMBL6063238	P00813	9.05	508.5 Da LogP 3.62 TPSA 138.4	1 viol.	✓ Clean	`CCOc1ccccc1CNC(=O)C(c1ccccc1)n1ncc2c1nc(N)n1nc(…`
CHEMBL43742	P56658	9.02	339.4 Da LogP 3.13 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCCCCc1ccccc1)n1cnc2c(N)ncnc21`
CHEMBL1181766	P56658	9.00	263.3 Da LogP 1.74 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCCC(O)Cn1cc2c(N)ncnc2n1`
CHEMBL5805964	P00813	9.00	547.5 Da LogP 3.81 TPSA 142.1	1 viol.	✓ Clean	`C[C@](C(=O)NCc1ccc(C(F)(F)F)cn1)(c1ccccc1)n1ncc…`
CHEMBL5911082	P00813	9.00	493.5 Da LogP 3.10 TPSA 142.1	✓ Ro5	✓ Clean	`Cc1ccc(CNC(=O)C(C)(c2ccccc2)n2ncc3c2nc(N)n2nc(-…`
EH9	P00813	9.00	277.4 Da LogP 2.30 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCC[C@H]([C@H](C)O)n1cnc2c1ncnc2N`
CHEMBL418074	P56658	8.99	311.4 Da LogP 2.27 TPSA 89.8	✓ Ro5	✓ Clean	`Cc1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1`
CHEMBL4210264	P56658	8.96	365.4 Da LogP 2.98 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(C(F)(F)F)c1)n1cnc2c(N)…`
CHEMBL5879972	P00813	8.96	547.5 Da LogP 3.81 TPSA 142.1	1 viol.	✓ Clean	`C[C@](C(=O)NCc1ncccc1C(F)(F)F)(c1ccccc1)n1ncc2c…`
CHEMBL5785869	P00813	8.92	509.5 Da LogP 2.80 TPSA 151.3	2 viol.	✓ Clean	`COc1cccc(CNC(=O)[C@@](C)(c2ccccc2)n2ncc3c2nc(N)…`
CHEMBL5884259	P00813	8.92	530.6 Da LogP 2.90 TPSA 158.6	2 viol.	✓ Clean	`COc1ccccc1C(C)(C(=O)N[C@H]1CC[C@](C)(O)CC1)n1nc…`
CHEMBL50378	P56658	8.89	277.4 Da LogP 2.30 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc21`
CHEMBL5983193	P00813	8.89	486.5 Da LogP 2.50 TPSA 149.4	✓ Ro5	✓ Clean	`C[C@](C(=O)N[C@@H]1CCCC[C@@H]1O)(c1ccccc1)n1ncc…`
CHEMBL6004227	P00813	8.89	532.5 Da LogP 4.24 TPSA 129.2	1 viol.	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCc2ccc(C(F)(F)F)cc2)c2ccccc…`
CHEMBL5780320	P00813	8.85	532.5 Da LogP 4.24 TPSA 129.2	1 viol.	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCc2cccc(C(F)(F)F)c2)c2ccccc…`
CHEMBL5956235	P00813	8.85	464.5 Da LogP 3.22 TPSA 129.2	✓ Ro5	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCc2ccccc2)c2ccccc2)c2nc(-c3…`
CHEMBL5783482	P00813	8.82	482.5 Da LogP 3.36 TPSA 129.2	✓ Ro5	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCc2ccccc2F)c2ccccc2)c2nc(-c…`
CHEMBL5972430	P00813	8.82	478.5 Da LogP 3.53 TPSA 129.2	✓ Ro5	✓ Clean	`Cc1ccc(CNC(=O)C(c2ccccc2)n2ncc3c2nc(N)n2nc(-c4c…`
CHEMBL4207346	P56658	8.80	315.4 Da LogP 2.10 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(F)c1)n1cnc2c(N)ncnc21`
CHEMBL5759921	P00813	8.80	494.5 Da LogP 3.23 TPSA 138.4	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)C(c2ccccc2)n2ncc3c2nc(N)n2nc(-c4…`
CHEMBL5997347	P00813	8.80	472.5 Da LogP 2.11 TPSA 149.4	✓ Ro5	✓ Clean	`C[C@](C(=O)N[C@@H]1CCC[C@@H]1O)(c1ccccc1)n1ncc2…`
CHEMBL5809185	P00813	8.77	504.5 Da LogP 0.97 TPSA 167.8	2 viol.	✓ Clean	`COc1ccccc1C(C)(C(=O)NCC1(O)COC1)n1ncc2c1nc(N)n1…`
CHEMBL5895135	P00813	8.77	514.6 Da LogP 3.14 TPSA 149.4	1 viol.	✓ Clean	`C[C@](C(=O)NCCC1CCC(O)CC1)(c1ccccc1)n1ncc2c1nc(…`
CHEMBL4204605	P56658	8.74	408.5 Da LogP 2.64 TPSA 119.0	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(C(=O)NC2CCCC2)c1)n1cnc…`
CHEMBL4216271	P56658	8.74	368.4 Da LogP 1.66 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(C(=O)N(C)C)c1)n1cnc2c(…`
CHEMBL5998906	P00813	8.74	486.5 Da LogP 2.50 TPSA 149.4	✓ Ro5	✓ Clean	`CC(C(=O)N[C@@H]1CCCC[C@@H]1O)(c1ccccc1)n1ncc2c1…`
CHEMBL4206823	P56658	8.72	303.4 Da LogP 2.69 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCC1CCCCC1)n1cnc2c(N)ncnc21`
CHEMBL4208941	P56658	8.72	375.4 Da LogP 2.42 TPSA 115.6	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(-c2cnccn2)c1)n1cnc2c(N…`
CHEMBL5785714	P00813	8.72	509.5 Da LogP 2.80 TPSA 151.3	2 viol.	✓ Clean	`COc1cccnc1CNC(=O)C(C)(c1ccccc1)n1ncc2c1nc(N)n1n…`
CHEMBL5788860	P00813	8.72	478.5 Da LogP 3.53 TPSA 129.2	✓ Ro5	✓ Clean	`Cc1cccc(CNC(=O)C(c2ccccc2)n2ncc3c2nc(N)n2nc(-c4…`
CHEMBL5894696	P00813	8.72	516.6 Da LogP 2.51 TPSA 158.6	2 viol.	✓ Clean	`COc1ccccc1C(C)(C(=O)N[C@H]1CC[C@@H](O)CC1)n1ncc…`
CHEMBL5767359	P00813	8.70	528.6 Da LogP 3.07 TPSA 155.5	2 viol.	✓ Clean	`CC(=O)O[C@H]1CC[C@@H](NC(=O)[C@@](C)(c2ccccc2)n…`
CHEMBL5941353	P00813	8.70	548.5 Da LogP 4.12 TPSA 138.4	1 viol.	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCc2ccccc2OC(F)(F)F)c2ccccc2…`
CHEMBL5958825	P00813	8.70	497.5 Da LogP 2.93 TPSA 142.1	✓ Ro5	✓ Clean	`C[C@](C(=O)NCc1ncccc1F)(c1ccccc1)n1ncc2c1nc(N)n…`
CHEMBL4211702	P56658	8.68	331.4 Da LogP 2.59 TPSA 89.8	✓ Ro5	✓ Clean	`CCc1ccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)s1`
CHEMBL5863520	P00813	8.68	547.5 Da LogP 3.81 TPSA 142.1	1 viol.	✓ Clean	`C[C@](C(=O)NCc1cccc(C(F)(F)F)n1)(c1ccccc1)n1ncc…`
CHEMBL4203116	P56658	8.66	394.5 Da LogP 2.20 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(C(=O)N2CCCC2)c1)n1cnc2…`
CHEMBL4214254	P56658	8.66	355.4 Da LogP 1.75 TPSA 116.1	✓ Ro5	✓ Clean	`COC(=O)c1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc3…`
CHEMBL5787523	P00813	8.66	486.5 Da LogP 2.50 TPSA 149.4	✓ Ro5	✓ Clean	`C[C@](C(=O)NC1CCC(O)CC1)(c1ccccc1)n1ncc2c1nc(N)…`
CHEMBL6039461	P00813	8.66	388.4 Da LogP 1.65 TPSA 129.2	✓ Ro5	✓ Clean	`CNC(=O)[C@H](c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco…`
CHEMBL6051107	P00813	8.66	497.5 Da LogP 2.93 TPSA 142.1	✓ Ro5	✓ Clean	`CC(C(=O)NCc1cccc(F)n1)(c1ccccc1)n1ncc2c1nc(N)n1…`
CHEMBL4204068	P56658	8.64	374.4 Da LogP 3.03 TPSA 102.7	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(-c2ccccn2)c1)n1cnc2c(N…`
CHEMBL5814876	P00813	8.64	500.6 Da LogP 2.89 TPSA 149.4	1 viol.	✓ Clean	`C[C@](C(=O)N[C@H]1CC[C@@](C)(O)CC1)(c1ccccc1)n1…`
CHEMBL6029118	P00813	8.64	474.5 Da LogP 0.96 TPSA 158.6	1 viol.	✓ Clean	`C[C@](C(=O)NCC1(O)COC1)(c1ccccc1)n1ncc2c1nc(N)n…`
CHEMBL5795227	P00813	8.62	493.5 Da LogP 3.10 TPSA 142.1	✓ Ro5	✓ Clean	`Cc1ccnc(CNC(=O)C(C)(c2ccccc2)n2ncc3c2nc(N)n2nc(…`
CHEMBL5974781	P00813	8.62	479.5 Da LogP 2.79 TPSA 142.1	✓ Ro5	✓ Clean	`C[C@](C(=O)NCc1ccccn1)(c1ccccc1)n1ncc2c1nc(N)n1…`
CHEMBL5968574	P00813	8.60	493.5 Da LogP 3.10 TPSA 142.1	✓ Ro5	✓ Clean	`Cc1cccc(CNC(=O)[C@@](C)(c2ccccc2)n2ncc3c2nc(N)n…`
CHEMBL4209345	P56658	8.59	380.5 Da LogP 3.09 TPSA 102.7	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(-c2nccs2)c1)n1cnc2c(N)…`
CHEMBL5961666	P00813	8.59	482.5 Da LogP 3.36 TPSA 129.2	✓ Ro5	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCc2ccc(F)cc2)c2ccccc2)c2nc(…`
CHEMBL4216791	P56658	8.57	354.4 Da LogP 1.32 TPSA 119.0	✓ Ro5	✓ Clean	`CNC(=O)c1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc3…`
CHEMBL5955399	P00813	8.57	472.5 Da LogP 2.37 TPSA 138.4	✓ Ro5	✓ Clean	`CC(C(=O)NC[C@@H]1CCCO1)(c1ccccc1)n1ncc2c1nc(N)n…`
CHEMBL4211824	P56658	8.54	340.4 Da LogP 1.06 TPSA 132.9	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(C(N)=O)c1)n1cnc2c(N)nc…`
CHEMBL5851835	P00813	8.54	493.5 Da LogP 3.10 TPSA 142.1	✓ Ro5	✓ Clean	`Cc1ccnc(CNC(=O)[C@@](C)(c2ccccc2)n2ncc3c2nc(N)n…`
CHEMBL6013260	P00813	8.54	472.5 Da LogP 2.11 TPSA 149.4	✓ Ro5	✓ Clean	`CC(C(=O)N[C@@H]1CCC[C@@H]1O)(c1ccccc1)n1ncc2c1n…`
CHEMBL5793666	P00813	8.52	478.5 Da LogP 3.26 TPSA 129.2	✓ Ro5	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCCc2ccccc2)c2ccccc2)c2nc(-c…`
CHEMBL6024815	P00813	8.52	493.5 Da LogP 3.10 TPSA 142.1	✓ Ro5	✓ Clean	`Cc1cccc(CNC(=O)C(C)(c2ccccc2)n2ncc3c2nc(N)n2nc(…`
CHEMBL5764390	P00813	8.49	497.5 Da LogP 2.93 TPSA 142.1	✓ Ro5	✓ Clean	`C[C@](C(=O)NCc1ccc(F)cn1)(c1ccccc1)n1ncc2c1nc(N…`
CHEMBL5866515	P00813	8.49	497.5 Da LogP 2.93 TPSA 142.1	✓ Ro5	✓ Clean	`CC(C(=O)NCc1ncccc1F)(c1ccccc1)n1ncc2c1nc(N)n1nc…`
CHEMBL5828556	P00813	8.48	509.5 Da LogP 2.80 TPSA 151.3	2 viol.	✓ Clean	`COc1cccnc1CNC(=O)[C@@](C)(c1ccccc1)n1ncc2c1nc(N…`
CHEMBL6020132	P00813	8.48	509.5 Da LogP 2.80 TPSA 151.3	2 viol.	✓ Clean	`COc1ccnc(CNC(=O)C(C)(c2ccccc2)n2ncc3c2nc(N)n2nc…`
CHEMBL5810714	P00813	8.47	497.5 Da LogP 2.93 TPSA 142.1	✓ Ro5	✓ Clean	`CC(C(=O)NCc1ccc(F)cn1)(c1ccccc1)n1ncc2c1nc(N)n1…`
FR6	P03958	8.44	323.4 Da LogP 2.69 TPSA 81.1	✓ Ro5	✓ Clean	`C[C@@H]([C@@H](CCc1cccc2c1cccc2)n3cc(nc3)C(=O)N…`
CHEMBL5915858	P00813	8.43	472.5 Da LogP 2.37 TPSA 138.4	✓ Ro5	✓ Clean	`CC(C(=O)NCC1CCCO1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-…`
CHEMBL81390	P56658	8.43	275.4 Da LogP 2.08 TPSA 89.8	✓ Ro5	✓ Clean	`CCC/C=C\C[C@H]([C@H](C)O)n1cnc2c(N)ncnc21`
CHEMBL127469	P56658	8.42	293.4 Da LogP 2.26 TPSA 107.5	✓ Ro5	✓ Clean	`CCCCCC[C@H]([C@H](C)O)[N+]1([O-])C=Nc2c(N)ncnc21`
CHEMBL5781383	P00813	8.42	447.5 Da LogP 2.01 TPSA 150.2	✓ Ro5	✓ Clean	`COC(=O)C1(n2ncc3c(NNC(=O)c4ccco4)nc(N)nc32)CCCc…`
CHEMBL5851174	P00813	8.42	388.4 Da LogP 1.65 TPSA 129.2	✓ Ro5	✓ Clean	`CNC(=O)C(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc…`
CHEMBL5851497	P00813	8.42	460.5 Da LogP 0.78 TPSA 158.6	1 viol.	✓ Clean	`Nc1nc2c(cnn2[C@H](C(=O)NCC2(O)COC2)c2ccccc2)c2n…`
CHEMBL6030281	P00813	8.42	472.5 Da LogP 2.11 TPSA 149.4	✓ Ro5	✓ Clean	`CC(C(=O)NCC1(O)CCC1)(c1ccccc1)n1ncc2c1nc(N)n1nc…`
CHEMBL5793140	P00813	8.41	500.6 Da LogP 2.89 TPSA 149.4	1 viol.	✓ Clean	`CC1(O)CCC(NC(=O)[C@@](C)(c2ccccc2)n2ncc3c2nc(N)…`
CHEMBL5878173	P00813	8.41	522.5 Da LogP 3.12 TPSA 147.6	2 viol.	✓ Clean	`CC(C(=O)NCc1ccc2c(c1)OCO2)(c1ccccc1)n1ncc2c1nc(…`
CHEMBL5996832	P00813	8.39	470.5 Da LogP 3.53 TPSA 129.2	✓ Ro5	✓ Clean	`CC(C(=O)NC1CCCCC1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-…`
CHEMBL6036466	P00813	8.39	509.5 Da LogP 2.80 TPSA 151.3	2 viol.	✓ Clean	`COc1cccc(CNC(=O)C(C)(c2ccccc2)n2ncc3c2nc(N)n2nc…`
CHEMBL6043910	P00813	8.37	488.5 Da LogP 1.27 TPSA 158.6	1 viol.	✓ Clean	`Cc1ccccc1C(C)(C(=O)NCC1(O)COC1)n1ncc2c1nc(N)n1n…`
CHEMBL5934409	P00813	8.35	460.5 Da LogP 0.78 TPSA 158.6	1 viol.	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCC2(O)COC2)c2ccccc2)c2nc(-c…`
CHEMBL5961183	P00813	8.35	374.4 Da LogP 1.39 TPSA 143.1	✓ Ro5	✓ Clean	`NC(=O)C(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21`
CHEMBL4218202	P56658	8.34	327.4 Da LogP 1.46 TPSA 110.1	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(CO)c1)n1cnc2c(N)ncnc21`
CHEMBL5843755	P00813	8.34	509.5 Da LogP 2.80 TPSA 151.3	2 viol.	✓ Clean	`COc1ccnc(CNC(=O)[C@@](C)(c2ccccc2)n2ncc3c2nc(N)…`
CHEMBL322906	P56658	8.33	294.4 Da LogP 2.86 TPSA 77.0	✓ Ro5	✓ Clean	`CCCCCC[C@H]([C@@H](O)CF)n1cnc2c(N)nccc21`
CHEMBL340297	P00813	8.31	481.0 Da LogP 4.30 TPSA 95.3	✓ Ro5	✓ Clean	`Cn1cc(CC[C@H](CO)n2cnc(C(N)=O)c2)c2cc(OCCCc3ccc…`
CHEMBL6001262	P00813	8.31	492.5 Da LogP 1.10 TPSA 158.6	1 viol.	✓ Clean	`CC(C(=O)NCC1(O)COC1)(c1ccccc1F)n1ncc2c1nc(N)n1n…`

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
ZINC1558334	1.000	277.4 Da LogP 2.30 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21`
ZINC1614354	1.000	277.4 Da LogP 2.30 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc21`
ZINC1614355	1.000	277.4 Da LogP 2.30 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCC[C@H]([C@@H](C)O)n1cnc2c(N)ncnc21`
ZINC1614356	1.000	277.4 Da LogP 2.30 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCC[C@@H]([C@H](C)O)n1cnc2c(N)ncnc21`
ZINC2004372	1.000	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCNC1CCCCC1`
ZINC2382314577	1.000	361.4 Da LogP -0.65 TPSA 156.0	✓ Ro5	✓ Clean	`CC(C)C(=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)…`
ZINC36272175	1.000	266.3 Da LogP -1.38 TPSA 126.7	✓ Ro5	✓ Clean	`Nc1ccnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC3814313	1.000	266.3 Da LogP -1.38 TPSA 126.7	✓ Ro5	✓ Clean	`Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC4095697	1.000	284.3 Da LogP -2.21 TPSA 132.4	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C…`
ZINC38364153	0.926	235.3 Da LogP 1.58 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCNC1CCCCC1`
ZINC12358753	0.850	268.2 Da LogP -1.86 TPSA 133.8	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@@H](O)[C@@H…`
ZINC725327041	0.822	268.2 Da LogP -0.40 TPSA 106.4	✓ Ro5	✓ Clean	`Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F`
ZINC1710230	0.786	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCNC1CCCCC1`
ZINC29565558	0.762	284.3 Da LogP -1.27 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O`
ZINC1081236	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]…`
ZINC12958419	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@@H](O)[C@@…`
ZINC12958425	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@@H](O)[C@@H…`
ZINC13547961	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@H]…`
ZINC16889920	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@H]…`
ZINC2047403	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O`
ZINC2047673	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC2149654	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@@H](O)[C@H…`
ZINC2169830	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC241780	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H…`
ZINC3201876	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`
ZINC3201878	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC3830178	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3830179	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3898168	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H…`
ZINC3898169	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@…`
ZINC3898170	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@@H](O)[C@@…`
ZINC3898171	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@@H](O)[C@…`
ZINC3978047	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC3978048	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC3978049	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC4048240	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC4743784	0.744	331.1 Da LogP -0.80 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(Br)ncnc32)[C@H](O)[C@@H…`
ZINC4743786	0.744	331.1 Da LogP -0.80 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@@H](n2cnc3c(Br)ncnc32)[C@H](O)[C@@…`
ZINC4743789	0.744	331.1 Da LogP -0.80 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(Br)ncnc32)[C@@H](O)[C@@…`
ZINC4743790	0.744	331.1 Da LogP -0.80 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@@H](n2cnc3c(Br)ncnc32)[C@@H](O)[C@…`
ZINC4758489	0.744	378.1 Da LogP -0.96 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(I)ncnc32)[C@H](O)[C@@H]…`
ZINC4758491	0.744	378.1 Da LogP -0.96 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@@H](n2cnc3c(I)ncnc32)[C@H](O)[C@@H…`
ZINC4758492	0.744	378.1 Da LogP -0.96 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(I)ncnc32)[C@@H](O)[C@@H…`
ZINC4758493	0.744	378.1 Da LogP -0.96 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@@H](n2cnc3c(I)ncnc32)[C@@H](O)[C@@…`
ZINC6069213	0.744	266.3 Da LogP -1.25 TPSA 113.5	✓ Ro5	✓ Clean	`Cc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC72232916	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@@H](O)[C@…`
ZINC8580514	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O`
ZINC895113	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC896706	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC970363	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`

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.