Protein profile

PA1125

NAD-dependent protein deacylase

Genome: NC_002516.2

Gene: PA1125 cobB1 Structure source: AlphaFold UniProt Q9I4L0

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Amino acids 250

Annotations 7

Features 14

PDB binders 21

Druggability 0.852

Overview

Basic information about this protein and its source genome.

Accession: PA1125
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1125 cobB1
Status: annotated
Amino acids: 250
Structure source: AlphaFold

2.3.1.286

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0017136 Catalysis of the reaction: N(6)-acetyl-L-lysyl-[histone] + NAD+ + H2O = L-lysyl-[protein] + 2''-O-acetyl-ADP-D-ribose + nicotinamide. This reaction transfers an acetyl group from a histone to NAD, producing nicotinamide. GO:0070403 Binding to the oxidized form, NAD, of nicotinamide adenine dinucleotide, a coenzyme involved in many redox and biosynthetic reactions. GO:0036054 Catalysis of the reaction: N(6)-malonyl-L-lysyl-[protein] + NAD+ + H2O = 2''-O-malonyl-ADP-D-ribose + nicotinamide + L-lysyl-[protein]. GO:0036055 Catalysis of the reaction: N(6)-succinyl-L-lysyl-[protein] + NAD+ + H2O = 2''-O-succinyl-ADP-D-ribose + nicotinamide + L-lysyl-[protein]. GO:0008270 Binding to a zinc ion (Zn).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 45.217
Human E-value: 2.15e-28
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 0.852

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Enzyme Commission (EC)

2.3.1.286

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0017136 Catalysis of the reaction: N(6)-acetyl-L-lysyl-[histone] + NAD+ + H2O = L-lysyl-[protein] + 2''-O-acetyl-ADP-D-ribose + nicotinamide. This reaction transfers an acetyl group from a histone to NAD, producing nicotinamide.
GO:0070403 Binding to the oxidized form, NAD, of nicotinamide adenine dinucleotide, a coenzyme involved in many redox and biosynthetic reactions.
GO:0036054 Catalysis of the reaction: N(6)-malonyl-L-lysyl-[protein] + NAD+ + H2O = 2''-O-malonyl-ADP-D-ribose + nicotinamide + L-lysyl-[protein].
GO:0036055 Catalysis of the reaction: N(6)-succinyl-L-lysyl-[protein] + NAD+ + H2O = 2''-O-succinyl-ADP-D-ribose + nicotinamide + L-lysyl-[protein].
GO:0008270 Binding to a zinc ion (Zn).

Sequence Features

Domain/signature hits from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
12	244	CDD	cd01412	SIRT5_Af1_CobB
12	244	InterPro	IPR027546	Sirtuin, class III
19	199	Pfam	PF02146	Sir2 family
19	199	InterPro	IPR003000	Sirtuin family
9	246	PANTHER	PTHR47651	NAD-DEPENDENT HISTONE DEACETYLASE HST4
12	246	Hamap	MF_01121	NAD-dependent protein deacylase [cobB].
12	246	InterPro	IPR027546	Sirtuin, class III
3	247	SUPERFAMILY	SSF52467	DHS-like NAD/FAD-binding domain
3	247	InterPro	IPR029035	DHS-like NAD/FAD-binding domain superfamily
11	241	Gene3D	G3DSA:3.40.50.1220	-
28	169	Gene3D	G3DSA:3.30.1600.10	SIR2/SIRT2 'Small Domain'
28	169	InterPro	IPR026591	Sirtuin, catalytic core small domain superfamily
1	250	ProSiteProfiles	PS50305	Sirtuin catalytic domain profile.
1	250	InterPro	IPR026590	Sirtuin family, catalytic core domain

3D Structure

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

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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 PA1125	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				0.852

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.

156 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
0L1	4UTZ	Q6DHI5	146.1 Da LogP 0.72 TPSA 74.6	✓ Ro5	✓ Clean	`C(CCC(=O)O)CC(=O)O`
3NP	4UTX	Q6DHI5	119.1 Da LogP -0.26 TPSA 80.4	✓ Ro5	✓ Clean	`C(C[N+](=O)[O-])C(=O)O`
APR	1M2G	O28597	559.3 Da LogP -3.28 TPSA 291.5	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
BJW	6ENX	Q6DHI5	1179.1 Da LogP 2.19 TPSA 421.9	3 viol.	✓ Clean	`CC(C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](…`
BV8	6EO0	Q6DHI5	1180.1 Da LogP 1.08 TPSA 445.3	3 viol.	✓ Clean	`CC(C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](…`
BVT	6EO0	Q6DHI5	1180.1 Da LogP 0.96 TPSA 434.0	3 viol.	✓ Clean	`CC(C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](…`
CNA	4G1C	Q9NXA8	662.5 Da LogP -2.35 TPSA 309.0	3 viol.	✓ Clean	`c1cc(c[n+](c1)[C@@H]2C[C@@H]([C@H]([C@H]2O)O)CO…`
DZK	6FKY	Q6DHI5	240.3 Da LogP 1.85 TPSA 74.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CS[C@@H](CC(=O)O)C(=O)O`
E9N	6FKY	Q6DHI5	240.3 Da LogP 1.85 TPSA 74.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CS[C@H](CC(=O)O)C(=O)O`
F9V	4UTV	Q6DHI5	194.2 Da LogP 1.33 TPSA 74.6	✓ Ro5	✓ Clean	`c1ccc(cc1)C(CC(=O)O)C(=O)O`
GUA	4UTR	Q6DHI5	132.1 Da LogP 0.33 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)CC(=O)O`
GZB	6FKY	Q6DHI5	179.2 Da LogP 0.50 TPSA 66.4	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)NCC(=O)O`
HLY	5OJO	Q6DHI5	290.3 Da LogP -0.70 TPSA 149.9	✓ Ro5	✓ Clean	`C[C@@](CC(=O)NCCCC[C@@H](C(=O)O)N)(CC(=O)O)O`
JO3	4UU7	Q6DHI5	132.1 Da LogP 0.18 TPSA 74.6	✓ Ro5	✓ Clean	`CC(CC(=O)O)C(=O)O`
KMQ	6RXQ	P75960-2	613.4 Da LogP -1.68 TPSA 280.5	3 viol.	✓ Clean	`C/C=C/CO[C@@H]1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O…`
NCA	1YC2	O30124	122.1 Da LogP 0.18 TPSA 56.0	✓ Ro5	✓ Clean	`c1cc(cnc1)C(=O)N`
NX6	4UUA	Q6DHI5	267.2 Da LogP 0.84 TPSA 112.9	✓ Ro5	✓ Clean	`c1ccc(cc1)COC(=O)N[C@@H](CC(=O)O)C(=O)O`
OAD	1M2N	O28597	601.4 Da LogP -2.71 TPSA 297.6	3 viol.	✓ Clean	`CC(=O)O[C@@H]1[C@@H]([C@H](O[C@@H]1O)CO[P@@](=O…`
SU8	4UUB	Q6DHI5	174.2 Da LogP 1.35 TPSA 74.6	✓ Ro5	✓ Clean	`CCCC[C@H](CC(=O)O)C(=O)O`
SUH	4UU7	Q6DHI5	132.1 Da LogP 0.18 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@@H](CC(=O)O)C(=O)O`
WOC	4UU8	Q6DHI5	146.1 Da LogP 0.57 TPSA 74.6	✓ Ro5	✓ Clean	`CC(C)(CC(=O)O)C(=O)O`

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
CHEMBL4091790	Q9NXA8	11.00	1225.4 Da LogP 2.17 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4064460	Q9NXA8	9.92	1650.0 Da LogP 1.43 TPSA 526.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CCC(=O)NC…`
CHEMBL5199270	Q9NXA8	9.30	698.9 Da LogP 1.74 TPSA 198.7	2 viol.	✓ Clean	`O=C(NC1CCC1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]…`
CHEMBL4065067	Q9NXA8	8.46	1204.4 Da LogP 0.60 TPSA 412.7	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4068735	Q9NXA8	8.46	1205.4 Da LogP -0.01 TPSA 425.6	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4073655	Q9NXA8	8.46	1222.4 Da LogP 0.81 TPSA 425.8	3 viol.	✓ Clean	`Cc1noc(C)c1CCS[C@@H](CC(=O)NCCCC[C@H](NC(=O)[C@…`
CHEMBL4092751	Q9NXA8	8.46	1204.4 Da LogP 0.60 TPSA 412.7	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4100475	Q9NXA8	8.46	1222.4 Da LogP 0.81 TPSA 425.8	3 viol.	✓ Clean	`Cc1noc(C)c1CCS[C@H](CC(=O)NCCCC[C@H](NC(=O)[C@H…`
CHEMBL4636862	Q9NXA8	8.22	674.8 Da LogP 2.46 TPSA 181.5	2 viol.	✓ Clean	`O=C(O)CCNC(=S)NCCCC[C@H](NS(=O)(=O)c1cccc(F)c1)…`
CHEMBL4091258	Q9NXA8	8.15	1239.5 Da LogP 2.31 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL5209031	Q9NXA8	8.15	714.8 Da LogP 1.90 TPSA 203.1	2 viol.	✓ Clean	`O=C(NC1CCC1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]…`
CHEMBL5172115	Q9NXA8	7.66	637.8 Da LogP 4.36 TPSA 161.6	2 viol.	✓ Clean	`CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](…`
CHEMBL4100351	Q9NXA8	7.64	1244.3 Da LogP 2.33 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL5188575	Q9NXA8	7.43	638.8 Da LogP 3.12 TPSA 173.7	2 viol.	✓ Clean	`CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](…`
CHEMBL4065953	Q9NXA8	7.34	1203.4 Da LogP 1.64 TPSA 399.8	3 viol.	✓ Clean	`Cc1ccc(S[C@@H](CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(…`
CHEMBL4083471	Q9NXA8	7.23	1239.5 Da LogP 2.56 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4085990	Q9NXA8	7.08	1650.0 Da LogP 1.43 TPSA 526.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CCC(=O)NC…`
CHEMBL4084850	Q9NXA8	7.07	1244.3 Da LogP 2.33 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4101463	Q9NXA8	7.05	1239.5 Da LogP 2.56 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4079616	Q9NXA8	7.02	1225.4 Da LogP 2.17 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL46469	Q9NXA8	7.00	226.2 Da LogP 2.23 TPSA 57.5	✓ Ro5	✓ Clean	`O=C1c2c(O)cccc2Cc2cccc(O)c21`
CHEMBL4078223	Q9NXA8	6.99	1209.8 Da LogP 1.67 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL5177283	Q9NXA8	6.96	688.8 Da LogP 2.85 TPSA 181.5	2 viol.	✓ Clean	`O=C(O)CCNC(=S)NCCCC[C@H](NS(=O)(=O)c1cccc(F)c1)…`
CHEMBL4097208	Q9NXA8	6.92	1209.8 Da LogP 1.67 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4079212	Q9NXA8	6.87	1175.4 Da LogP 1.02 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4092610	Q9NXA8	6.75	1244.3 Da LogP 2.33 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4063400	Q9NXA8	6.68	1239.5 Da LogP 2.31 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL5398650	Q9NXA8	6.68	423.9 Da LogP 4.97 TPSA 82.9	✓ Ro5	Alert	`CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=C/c1ccc(…`
CHEMBL4068365	Q9NXA8	6.58	1157.3 Da LogP 0.72 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL5197912	Q9NXA8	6.58	660.8 Da LogP 2.07 TPSA 181.5	2 viol.	✓ Clean	`O=C(O)CCNC(=S)NCCCC[C@H](NS(=O)(=O)c1cccc(F)c1)…`
CHEMBL5185695	Q9NXA8	6.54	713.9 Da LogP 2.92 TPSA 190.5	2 viol.	✓ Clean	`O=C(NC1CCC1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]…`
CHEMBL4093875	Q9NXA8	6.53	1244.3 Da LogP 2.33 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL5416344	Q9NXA8	6.51	582.1 Da LogP 4.24 TPSA 131.5	1 viol.	✓ Clean	`O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N1…`
CHEMBL4073959	Q9NXA8	6.49	1235.4 Da LogP 1.04 TPSA 418.3	3 viol.	✓ Clean	`COc1ccc(S[C@@H](CC(=O)NCCCC[C@H](NC(=O)[C@H](CC…`
CHEMBL4086401	Q9NXA8	6.47	1189.4 Da LogP 1.16 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL5182606	Q9NXA8	6.47	615.8 Da LogP 3.27 TPSA 178.1	2 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN…`
CHEMBL4080031	Q9NXA8	6.46	629.8 Da LogP 2.09 TPSA 196.8	2 viol.	✓ Clean	`CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C…`
CHEMBL4104295	Q9NXA8	6.45	1223.8 Da LogP 1.81 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL5201717	Q9NXA8	6.41	534.7 Da LogP 2.53 TPSA 145.4	2 viol.	✓ Clean	`CCCn1c(=O)c2[nH]c(SSc3nc4c([nH]3)c(=O)n(CCC)c(=…`
CHEMBL5192844	Q9NXA8	6.38	478.6 Da LogP 0.96 TPSA 145.4	1 viol.	✓ Clean	`CCn1c(=O)c2[nH]c(SSc3nc4c([nH]3)c(=O)n(CC)c(=O)…`
CHEMBL4100041	Q9NXA8	6.37	1258.3 Da LogP 2.47 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4286528	Q9NXA8	6.35	558.7 Da LogP 3.74 TPSA 128.8	1 viol.	✓ Clean	`O=C(O)CCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)…`
CHEMBL5182719	Q9NXA8	6.35	630.8 Da LogP 3.41 TPSA 145.4	2 viol.	✓ Clean	`CCn1c(=O)n(CCc2ccccc2)c(=O)c2[nH]c(SSc3nc4c([nH…`
CHEMBL5209009	Q9NXA8	6.35	558.7 Da LogP 3.74 TPSA 128.8	1 viol.	✓ Clean	`O=C(O)CCNC(=S)NCCCCC(NC(=O)OCc1ccccc1)C(=O)NC1C…`
CHEMBL5195052	Q9NXA8	6.30	618.7 Da LogP 1.78 TPSA 163.8	2 viol.	✓ Clean	`CCn1c(=O)n(CC2CCOCC2)c(=O)c2[nH]c(SSc3nc4c([nH]…`
CHEMBL5402569	Q9NXA8	6.28	457.4 Da LogP 5.33 TPSA 82.9	1 viol.	Alert	`CC1=NN(c2nc(-c3ccc(C(F)(F)F)cc3)cs2)C(=O)/C1=C/…`
CHEMBL5408550	Q9NXA8	6.28	582.1 Da LogP 4.24 TPSA 131.5	1 viol.	✓ Clean	`O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N1…`
CHEMBL4094165	Q9NXA8	6.27	1223.8 Da LogP 1.81 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4083597	Q9NXA8	6.26	1258.3 Da LogP 2.47 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4074580	Q9NXA8	6.24	1244.3 Da LogP 2.33 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL5398355	Q9NXA8	6.24	570.1 Da LogP 4.50 TPSA 140.3	2 viol.	✓ Clean	`CC[C@@H](NC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)N…`
CHEMBL4092289	Q9NXA8	6.23	1203.4 Da LogP 1.20 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL5192524	Q9NXA8	6.21	690.8 Da LogP 3.43 TPSA 163.8	2 viol.	✓ Clean	`CCn1c(=O)n(CCc2ccc(OC)cc2)c(=O)c2[nH]c(SSc3nc4c…`
CHEMBL4105234	Q9NXA8	6.20	1231.5 Da LogP 2.09 TPSA 399.8	3 viol.	✓ Clean	`Cc1cc(C)c(CS[C@H](CC(=O)NCCCC[C@H](NC(=O)[C@H](…`
CHEMBL4071831	Q9NXA8	6.19	1244.3 Da LogP 2.33 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4096566	Q9NXA8	6.19	1189.4 Da LogP 1.16 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4067303	Q9NXA8	6.15	1244.3 Da LogP 2.33 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4094852	Q9NXA8	6.13	1258.3 Da LogP 2.47 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4073591	Q9NXA8	6.11	1258.3 Da LogP 2.47 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4105624	Q9NXA8	6.10	1245.5 Da LogP 2.46 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4082324	Q9NXA8	6.09	1257.4 Da LogP 2.18 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4104916	Q9NXA8	6.07	1209.8 Da LogP 1.67 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL5424757	Q9NXA8	6.07	407.4 Da LogP 4.45 TPSA 82.9	✓ Ro5	Alert	`CC1=NN(c2nc(-c3ccc(F)cc3)cs2)C(=O)/C1=C/c1ccc(C…`
CHEMBL4068050	Q9NXA8	6.05	1223.8 Da LogP 1.81 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4290465	Q9NXA8	6.05	502.6 Da LogP 2.73 TPSA 149.0	2 viol.	✓ Clean	`O=C(O)CCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)…`
CHEMBL5171330	Q9NXA8	6.05	730.9 Da LogP 3.27 TPSA 186.0	2 viol.	✓ Clean	`O=C(NC1CCC1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]…`
CHEMBL5197726	Q9NXA8	6.05	502.6 Da LogP 2.73 TPSA 149.0	2 viol.	✓ Clean	`O=C(O)CCNC(=S)NCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1c…`
CHEMBL1201346	Q9NXA8	—	357.3 Da LogP 2.71 TPSA 148.7	✓ Ro5	Alert	`O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1`
CHEMBL2165275	Q9NXA8	—	615.7 Da LogP 1.34 TPSA 213.0	2 viol.	✓ Clean	`CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCNC…`
CHEMBL224864	Q9NXA8	—	434.3 Da LogP 6.35 TPSA 78.9	1 viol.	✓ Clean	`N#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1cccc2…`
CHEMBL4287164	Q9NXA8	—	530.6 Da LogP 3.21 TPSA 138.0	1 viol.	✓ Clean	`CCOC(=O)CCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=…`
CHEMBL4287527	Q9NXA8	—	457.6 Da LogP 3.48 TPSA 116.8	✓ Ro5	✓ Clean	`O=C(O)CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc…`
CHEMBL4295059	Q9NXA8	—	586.8 Da LogP 4.22 TPSA 117.8	1 viol.	✓ Clean	`CCOC(=O)CCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=…`
CHEMBL4758325	Q9NXA8	—	702.8 Da LogP -0.18 TPSA 262.3	2 viol.	✓ Clean	`CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=…`
CHEMBL4780319	Q9NXA8	—	816.9 Da LogP 0.35 TPSA 291.0	3 viol.	✓ Clean	`CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc…`
CHEMBL4785262	Q9NXA8	—	702.8 Da LogP -0.18 TPSA 262.3	2 viol.	✓ Clean	`CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=…`
CHEMBL4860183	Q9NXA8	—	498.6 Da LogP 2.66 TPSA 141.3	✓ Ro5	✓ Clean	`CCOC(=O)c1cnc(CCc2c[nH]c3ccccc23)nc1NCCCNC(=S)N…`
CHEMBL4869330	Q9NXA8	—	470.6 Da LogP 2.18 TPSA 152.3	1 viol.	✓ Clean	`O=C(O)CCNC(=S)NCCCNc1nc(CCc2c[nH]c3ccccc23)ncc1…`
CHEMBL4875043	Q9NXA8	—	460.6 Da LogP 2.01 TPSA 137.5	✓ Ro5	✓ Clean	`CCOC(=O)c1cnc(NCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O`
CHEMBL5171546	Q9NXA8	—	411.5 Da LogP 3.88 TPSA 72.9	✓ Ro5	✓ Clean	`CCOC(=O)C1=CN(C(=O)c2ccccc2)C=C(C(=O)OCC)C1c1cc…`
CHEMBL5204662	Q9NXA8	—	396.4 Da LogP 1.54 TPSA 154.6	✓ Ro5	✓ Clean	`O=C(O)CCNC(=O)c1ccc(-c2cn(-c3ccc(O)c(C(=O)O)c3)…`
CHEMBL5205516	Q9NXA8	—	540.5 Da LogP 3.75 TPSA 143.7	1 viol.	✓ Clean	`CCOC(=O)C1=CN(C(=O)c2cc(OC)c(OC)c(OC)c2)C=C(C(=…`
CHEMBL5420622	Q9NXA8	—	561.1 Da LogP 3.77 TPSA 154.6	2 viol.	✓ Clean	`COc1cc(Nc2nc(NCCCNC(=S)NCCC(=O)O)nc(Nc3ccccc3Cl…`
CHEMBL5424599	Q9NXA8	—	501.0 Da LogP 3.75 TPSA 136.1	2 viol.	✓ Clean	`O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2)nc(Nc2ccccc2C…`
SVR	Q9NXA8	—	1297.3 Da LogP 6.74 TPSA 483.7	4 viol.	✓ Clean	`Cc1ccc(cc1NC(=O)c2cccc(c2)NC(=O)Nc3cccc(c3)C(=O…`

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`
ZINC1322	1.000	226.2 Da LogP 2.23 TPSA 57.5	✓ Ro5	✓ Clean	`O=C1c2c(O)cccc2Cc2cccc(O)c21`
ZINC242522365	1.000	357.3 Da LogP 2.71 TPSA 148.7	✓ Ro5	Alert	`O=C(O)CCNC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1`
ZINC3874716	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3952881	1.000	357.3 Da LogP 2.71 TPSA 148.7	✓ Ro5	Alert	`O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1`
ZINC4283769	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
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`
ZINC1529497	0.917	230.3 Da LogP 3.06 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCC(=O)O`
ZINC1531045	0.917	202.2 Da LogP 2.28 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCC(=O)O`
ZINC1593115	0.917	216.3 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCC(=O)O`
ZINC1700020	0.917	244.3 Da LogP 3.45 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCC(=O)O`
ZINC3860440	0.917	258.4 Da LogP 3.84 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCC(=O)O`
ZINC3861298	0.917	286.4 Da LogP 4.62 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCCCC(=O)O`
ZINC5113062	0.917	272.4 Da LogP 4.23 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCCC(=O)O`
ZINC12360002	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC1569716	0.846	236.2 Da LogP -0.38 TPSA 95.5	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)CNC(=O)c1ccccc1`
ZINC1569735	0.846	293.3 Da LogP -1.27 TPSA 124.6	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)CNC(=O)CNC(=O)c1ccccc1`
ZINC103601590	0.840	286.4 Da LogP 4.47 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[C@@H](CC(=O)O)C(=O)O`
ZINC103601597	0.840	286.4 Da LogP 4.47 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[C@H](CC(=O)O)C(=O)O`
ZINC1603111	0.840	258.4 Da LogP 3.69 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCCCCCC[C@H](CC(=O)O)C(=O)O`
ZINC2027042	0.840	258.4 Da LogP 3.69 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCCCCCC[C@@H](CC(=O)O)C(=O)O`
ZINC2566748	0.840	202.2 Da LogP 2.13 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCC[C@@H](CC(=O)O)C(=O)O`
ZINC3199210	0.840	202.2 Da LogP 2.13 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCC[C@H](CC(=O)O)C(=O)O`
ZINC2024660	0.800	254.3 Da LogP 0.65 TPSA 72.7	✓ Ro5	✓ Clean	`CCn1c(=O)c2[nH]c(SC)nc2n(CC)c1=O`
ZINC2508031	0.786	230.3 Da LogP 1.85 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)CCCCC(=O)CCCCC(=O)O`
ZINC13518964	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC1571045	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC2046931	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O…`
ZINC4806442	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC8613167	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`

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.