Protein profile

KP13_06703

Carbepenem-hydrolyzing beta-lactamase KPC2

Genome: KpKP13

Gene: AHE41807.1 Structure source: Experimental + ColabFold UniProt Q9F663

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Amino acids 293

Annotations 6

Features 31

PDB binders 36

Druggability 0.994

Overview

Basic information about this protein and its source genome.

Accession: KP13_06703
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE41807.1
Status: annotated
Amino acids: 293
Structure source: Experimental + ColabFold

3.5.2.6

GO:0008800 Catalysis of the reaction: a beta-lactam + H2O = a substituted beta-amino acid. GO:0017001 The chemical reactions and pathways resulting in the breakdown of antibiotic, a substance produced by or derived from certain fungi, bacteria, and other organisms, that can destroy or inhibit the growth of other microorganisms. GO:0046677 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of an antibiotic stimulus. An antibiotic is a chemical substance produced by a microorganism which has the capacity to inhibit the growth of or to kill other microorganisms. GO:0030655 The chemical reactions and pathways resulting in the breakdown of a beta-lactam antibiotic, any member of a class of natural or semisynthetic antibiotics whose characteristic feature is a strained, four-membered beta-lactam ring. They include the penicillins and many of the cephalosporins. GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Unknown
ColabFold pLDDT: 92.9

Selected Druggability evidence

PDB experimental structure

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 0.994

Structure 6JN4

Pocket Pocket 1

P2Rank 0.71

Structure 6Z25

Pocket Pocket 1

ColabFold model

FPocket 0.609 · Pocket 2

P2Rank 0.429 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 35 / 4744 genomes with a hit

Normalized 0.007

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 5 GO

Enzyme Commission (EC)

3.5.2.6

Gene Ontology (GO)

GO:0008800 Catalysis of the reaction: a beta-lactam + H2O = a substituted beta-amino acid.
GO:0017001 The chemical reactions and pathways resulting in the breakdown of antibiotic, a substance produced by or derived from certain fungi, bacteria, and other organisms, that can destroy or inhibit the growth of other microorganisms.
GO:0046677 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of an antibiotic stimulus. An antibiotic is a chemical substance produced by a microorganism which has the capacity to inhibit the growth of or to kill other microorganisms.
GO:0030655 The chemical reactions and pathways resulting in the breakdown of a beta-lactam antibiotic, any member of a class of natural or semisynthetic antibiotics whose characteristic feature is a strained, four-membered beta-lactam ring. They include the penicillins and many of the cephalosporins.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.

Sequence Features

Domain/signature hits from InterPro and related databases.

31 records

Show feature table

Start	End	DB	Term	Name
24	286	PANTHER	PTHR35333	BETA-LACTAMASE
24	286	InterPro	IPR000871	Beta-lactamase, class-A
24	293	Gene3D	G3DSA:3.40.710.10	-
24	293	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
1	24	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
29	287	SUPERFAMILY	SSF56601	beta-lactamase/transpeptidase-like
29	287	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
1	19	SignalP_EUK	SignalP-noTM	SignalP-noTM
27	293	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
19	26	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
1	6	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
141	165	PRINTS	PR00118	Beta-lactamase class A signature
141	165	InterPro	IPR000871	Beta-lactamase, class-A
32	56	PRINTS	PR00118	Beta-lactamase class A signature
32	56	InterPro	IPR000871	Beta-lactamase, class-A
105	130	PRINTS	PR00118	Beta-lactamase class A signature
105	130	InterPro	IPR000871	Beta-lactamase, class-A
63	80	PRINTS	PR00118	Beta-lactamase class A signature
63	80	InterPro	IPR000871	Beta-lactamase, class-A
203	218	PRINTS	PR00118	Beta-lactamase class A signature
203	218	InterPro	IPR000871	Beta-lactamase, class-A
167	192	PRINTS	PR00118	Beta-lactamase class A signature
167	192	InterPro	IPR000871	Beta-lactamase, class-A
220	235	PRINTS	PR00118	Beta-lactamase class A signature
220	235	InterPro	IPR000871	Beta-lactamase, class-A
45	263	Pfam	PF13354	Beta-lactamase enzyme family
45	263	InterPro	IPR045155	Beta-lactamase class A, catalytic domain
1	26	Phobius	SIGNAL_PEPTIDE	Signal peptide region
7	18	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
7	29	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	24	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM

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

78 + 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 6TD0	X-ray	0.99 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Viewing
PDB 7TB7	X-ray	0.99 Å	A	90.8% 24-289	PDBe RCSB PDBj File	Loaded
PDB 6QW9	X-ray	1.04 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6QWB	X-ray	1.04 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 8RWQ	X-ray	1.05 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6QWA	X-ray	1.06 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 8RWS	X-ray	1.09 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 9F0U	X-ray	1.11 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 8RWO	X-ray	1.13 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 5UL8	X-ray	1.15 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 7TC1	X-ray	1.16 Å	A	90.8% 24-289	PDBe RCSB PDBj File	Loaded
PDB 6XD5	X-ray	1.20 Å	A	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 6QWD	X-ray	1.20 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6TD1	X-ray	1.20 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6Z25	X-ray	1.24 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6V7I	X-ray	1.25 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6Z24	X-ray	1.25 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 7A61	X-ray	1.25 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 8G2T	X-ray	1.26 Å	A	90.8% 24-289	PDBe RCSB PDBj File	Loaded
PDB 3RXW	X-ray	1.26 Å	A	90.1% 26-289	PDBe RCSB PDBj File	Loaded
PDB 8G2R	X-ray	1.28 Å	A	90.8% 24-289	PDBe RCSB PDBj File	Loaded
PDB 6D15	X-ray	1.30 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6QWC	X-ray	1.30 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6V1J	X-ray	1.30 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6Z21	X-ray	1.30 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6Z23	X-ray	1.31 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6D18	X-ray	1.35 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 8AKJ	X-ray	1.35 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 8AKL	X-ray	1.35 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 8AKK	X-ray	1.36 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 7UTB	X-ray	1.38 Å	A	90.8% 24-289	PDBe RCSB PDBj File	Loaded
PDB 5UJ4	X-ray	1.40 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6D16	X-ray	1.40 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6QWE	X-ray	1.40 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6Z22	X-ray	1.40 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 8AKI	X-ray	1.40 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6MEY	X-ray	1.42 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 7LK8	X-ray	1.43 Å	A,B	88.7% 30-289	PDBe RCSB PDBj File	Loaded
PDB 6B1F	X-ray	1.44 Å	A,B	91.5% 22-289	PDBe RCSB PDBj File	Loaded
PDB 5UJ3	X-ray	1.45 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6D17	X-ray	1.45 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6D19	X-ray	1.45 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6B1X	X-ray	1.45 Å	A,B	91.5% 22-289	PDBe RCSB PDBj File	Loaded
PDB 7LR9	X-ray	1.47 Å	A,B	91.5% 22-289	PDBe RCSB PDBj File	Loaded
PDB 6B1J	X-ray	1.60 Å	A,B	91.5% 22-289	PDBe RCSB PDBj File	Loaded
PDB 7U8S	X-ray	1.60 Å	A	90.4% 26-290	PDBe RCSB PDBj File	Loaded
PDB 3RXX	X-ray	1.62 Å	A	90.1% 26-289	PDBe RCSB PDBj File	Loaded
PDB 6XD7	X-ray	1.65 Å	A	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 7LLB	X-ray	1.67 Å	A,B	90.1% 26-289	PDBe RCSB PDBj File	Loaded
PDB 6M7I	X-ray	1.70 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6B1W	X-ray	1.73 Å	A,B	91.5% 22-289	PDBe RCSB PDBj File	Loaded
PDB 7TI2	X-ray	1.75 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6J8Q	X-ray	1.79 Å	A,B,C,D	90.1% 26-289	PDBe RCSB PDBj File	Loaded
PDB 6B1H	X-ray	1.80 Å	A,B	91.5% 22-289	PDBe RCSB PDBj File	Loaded
PDB 6B1Y	X-ray	1.80 Å	A,B	91.5% 22-289	PDBe RCSB PDBj File	Loaded
PDB 4ZBE	X-ray	1.80 Å	A	90.1% 26-289	PDBe RCSB PDBj File	Loaded
PDB 7LJK	X-ray	1.81 Å	A,B	90.1% 26-289	PDBe RCSB PDBj File	Loaded
PDB 7LNL	X-ray	1.82 Å	A,B	91.5% 22-289	PDBe RCSB PDBj File	Loaded
PDB 2OV5	X-ray	1.85 Å	A,B,C	89.1% 30-290	PDBe RCSB PDBj File	Loaded
PDB 6MLL	X-ray	1.86 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 5EEC	X-ray	1.87 Å	A,B	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 3E2L	X-ray	1.87 Å	A,B	90.1% 30-293	PDBe RCSB PDBj File	Loaded
PDB 6JN4	X-ray	1.90 Å	A,B,C,D	90.1% 26-289	PDBe RCSB PDBj File	Loaded
PDB 7U9B	X-ray	1.95 Å	A	91.1% 25-291	PDBe RCSB PDBj File	Loaded
PDB 6JN5	X-ray	1.97 Å	A,B,C,D	90.1% 26-289	PDBe RCSB PDBj File	Loaded
PDB 6XJ8	X-ray	2.05 Å	A	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 3E2K	X-ray	2.10 Å	A,B	90.1% 30-293	PDBe RCSB PDBj File	Loaded
PDB 7LLH	X-ray	2.10 Å	A,B	88.7% 29-288	PDBe RCSB PDBj File	Loaded
PDB 6MNP	X-ray	2.20 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Loaded
PDB 6JN3	X-ray	2.22 Å	A,B,C,D	90.1% 26-289	PDBe RCSB PDBj File	Loaded
PDB 7UA7	X-ray	2.25 Å	A	91.5% 25-292	PDBe RCSB PDBj File	Loaded
PDB 7E9A	X-ray	2.25 Å	A,B,C,D	90.1% 26-289	PDBe RCSB PDBj File	Loaded
PDB 7VQN	X-ray	2.34 Å	A,B,C,D	90.4% 25-289	PDBe RCSB PDBj File	Loaded
PDB 7TBX	X-ray	3.16 Å	A,B	91.1% 23-289	PDBe RCSB PDBj File	Loaded
PDB 8RWR	X-ray	1.03 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Metadata only
PDB 9FBT	X-ray	1.07 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Metadata only
PDB 8RWP	X-ray	1.19 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Metadata only
PDB 8AKM	X-ray	1.25 Å	A	91.8% 25-293	PDBe RCSB PDBj File	Metadata only
ColabFold KP13_06703	ColabFold	—	—	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
1				0.816

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				10.67	0.573

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				0.609

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				4.73	0.208

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.

186 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.

Ligand	Source crystal	MW · LogP · TPSA	Lipinski	PAINS	SMILES
1CE	6MNP 2.20 Å Open crystal	288.3 Da LogP 0.90 TPSA 89.4	✓ Ro5	✓ Clean	`C1CCc2c(c3c(s2)N=CN(C3=O)Cc4[nH]nnn4)C1`
8YF	6XJ8 2.05 Å Open crystal	317.4 Da LogP -0.34 TPSA 142.7	1 viol.	✓ Clean	`[H]/N=C/NCCSC1=C(N[C@H](C1)[C@@H]([C@@H](C)O)C(…`
BHU	6J8Q 1.79 Å Open crystal	177.0 Da LogP -1.32 TPSA 69.6	✓ Ro5	✓ Clean	`B(CNC(=O)[C@H](C)CS)(O)O`
BX6	6JN3 2.22 Å Open crystal	267.2 Da LogP 0.29 TPSA 69.6	✓ Ro5	✓ Clean	`B([C@H](Cc1ccccc1)NC(=O)[C@H](C)CS)(O)O`
BX9	6JN4 1.90 Å Open crystal	271.1 Da LogP 0.56 TPSA 69.6	✓ Ro5	✓ Clean	`B([C@H](c1ccc(cc1)F)NC(=O)[C@H](C)CS)(O)O`
BXU	6JN5 1.97 Å Open crystal	271.1 Da LogP 0.56 TPSA 69.6	✓ Ro5	✓ Clean	`B([C@@H](c1ccc(cc1)F)NC(=O)[C@H](C)CS)(O)O`
C8V	6B1J 1.60 Å Open crystal	393.4 Da LogP -2.55 TPSA 166.2	✓ Ro5	✓ Clean	`C1C[C@H](CNC1)C(=O)NNC(=O)[C@@H]2CC[C@H](CN2C=O…`
C8Y	6B1F 1.44 Å Open crystal	249.2 Da LogP -1.18 TPSA 119.7	✓ Ro5	✓ Clean	`C1CC(N(CC1NOS(=O)(=O)O)C=O)C#N`
C9D	6B1X 1.45 Å Open crystal	379.4 Da LogP -2.94 TPSA 166.2	✓ Ro5	✓ Clean	`C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NNC(=O…`
CAZ	6Z24 1.25 Å Open crystal	469.5 Da LogP 0.15 TPSA 193.6	1 viol.	✓ Clean	`CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O…`
CD7	6B1Y 1.80 Å Open crystal	377.4 Da LogP -2.17 TPSA 169.2	✓ Ro5	✓ Clean	`[H]/N=C\1/CC[C@H](N(C1)C=O)C(=O)NNC(=O)[C@@H]2C…`
CE4	5UJ3 1.45 Å Open crystal	413.4 Da LogP -0.20 TPSA 176.6	✓ Ro5	✓ Clean	`CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]([C@@H]2N=C(C(=…`
CEF	6Z23 1.31 Å Open crystal	397.4 Da LogP -0.09 TPSA 156.3	✓ Ro5	✓ Clean	`CO/N=C(/c1csc(n1)N)\C(=O)NC(C=O)C2N=C(C(=C)CS2)…`
FUJ	6D16 1.40 Å Open crystal	270.2 Da LogP 1.48 TPSA 97.0	✓ Ro5	✓ Clean	`COc1ccc2c(c1)OC(=O)C=C2CP(=O)(O)O`
GTV	6D18 1.35 Å Open crystal	268.2 Da LogP 2.09 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1cc(c2c(c1)OC(=O)C=C2CP(=O)(O)O)C`
J84	6M7I 1.70 Å Open crystal	296.1 Da LogP 1.94 TPSA 98.3	✓ Ro5	✓ Clean	`c1cc(c(cc1Cl)Cl)n2c(c(cn2)c3[nH]nnn3)N`
JJT	6QW9 1.04 Å Open crystal	268.3 Da LogP 0.02 TPSA 105.5	✓ Ro5	✓ Clean	`C1CC(=N)CN([C@@H]1C(=O)NC2CCNCC2)C(=O)O`
KJK	6TD1 1.20 Å Open crystal	389.3 Da LogP 0.32 TPSA 133.9	✓ Ro5	✓ Clean	`B1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)CC3CCC(CC3)N…`
MK7	6QW9 1.04 Å Open crystal	350.4 Da LogP -1.83 TPSA 137.1	✓ Ro5	✓ Clean	`C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NC2CCN…`
N1G	6MLL 1.86 Å Open crystal	331.3 Da LogP 2.30 TPSA 101.4	✓ Ro5	✓ Clean	`c1ccc(cc1)c2cc(nn2c3ccccc3)C(=O)Nc4[nH]nnn4`
NPB	3RXX 1.62 Å Open crystal	166.9 Da LogP -0.73 TPSA 83.6	✓ Ro5	✓ Clean	`B(c1cccc(c1)[N+](=O)[O-])(O)O`
NXL	4ZBE 1.80 Å Open crystal	267.3 Da LogP -2.21 TPSA 139.0	✓ Ro5	✓ Clean	`C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)N`
O5E	6MEY 1.42 Å Open crystal	294.3 Da LogP 1.99 TPSA 95.6	✓ Ro5	✓ Clean	`c1ccc(cc1)[C@H](C(=O)Nc2[nH]nnn2)Nc3ccccc3`
QNA	6V1J 1.30 Å Open crystal	239.0 Da LogP 0.70 TPSA 87.0	✓ Ro5	✓ Clean	`[B-]1([C@@H]2C[C@@H]2c3ccc(c(c3O1)C(=O)O)F)(O)O`
RM9	6V1J 1.30 Å Open crystal	222.0 Da LogP 1.25 TPSA 66.8	✓ Ro5	✓ Clean	`B1([C@@H]2C[C@@H]2c3ccc(c(c3O1)C(=O)O)F)O`
SFR	5UJ4 1.40 Å Open crystal	303.3 Da LogP 0.21 TPSA 116.1	✓ Ro5	✓ Clean	`C[C@H]([C@H]([C@@H]1NC(=C(S1)[C@H]2CCCO2)C(=O)O…`
SR3	3RXW 1.26 Å Open crystal	324.3 Da LogP -1.52 TPSA 176.2	1 viol.	✓ Clean	`C[C@@]([C@H](C(=O)O)N/C=C/C=O)(C(=O)OCC(=O)N)S(…`
TWB	6D15 1.30 Å Open crystal	268.2 Da LogP 2.09 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1cc2c(cc1C)OC(=O)C=C2CP(=O)(O)O`
VKE	6D17 1.45 Å Open crystal	284.2 Da LogP 1.20 TPSA 106.2	✓ Ro5	✓ Clean	`c1c2c(cc3c1OCO3)OC(=O)C=C2CP(=O)(O)O`
YKG	6D19 1.45 Å Open crystal	333.1 Da LogP 2.54 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1cc2c(c(c1)Br)C(=CC(=O)O2)CP(=O)(O)O`
ZXM	5EEC 1.87 Å Open crystal	324.1 Da LogP -1.22 TPSA 137.6	✓ Ro5	✓ Clean	`B([C@H](Cn1cc(nn1)C(=O)O)NC(=O)Cc2cccs2)(O)O`
ZZ7	6XD7 1.65 Å Open crystal	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)[C@@H]…`

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
6YV	5LL7	A0A0H4IUK8	192.0 Da LogP -0.54 TPSA 77.8	✓ Ro5	✓ Clean	`B(c1ccccc1/C=C/C(=O)O)(O)O`
AP3	1BUL	P52663	277.3 Da LogP 0.35 TPSA 106.9	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@H](C(=O)O)C(C)(C)O)C(=O…`
MEM	4EUZ	Q6JP75	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](…`
MER	4EV4	Q6JP75	385.5 Da LogP -0.36 TPSA 119.0	✓ Ro5	✓ Clean	`C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C(=O)N(C…`

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

Ligand	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL5483057	7.36	301.3 Da LogP -1.76 TPSA 147.3	✓ Ro5	✓ Clean	`NS(=O)(=O)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O`
CHEMBL1689063	6.73	265.2 Da LogP -1.53 TPSA 130.2	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O`

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
CHEMBL3892741	Q93LQ9	8.80	385.4 Da LogP 0.09 TPSA 132.4	✓ Ro5	✓ Clean	`CN(C)c1cc(NC(=O)[C@@H]2CCC3CN2C(=O)N3OS(=O)(=O)…`
CHEMBL3935623	Q93LQ9	8.70	371.4 Da LogP 0.05 TPSA 139.5	✓ Ro5	✓ Clean	`NCc1ccc(OC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(…`
CHEMBL3932731	Q93LQ9	8.52	353.3 Da LogP -1.16 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@@H]1CNC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3938261	Q93LQ9	8.40	367.4 Da LogP -0.77 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@H]1CCNC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3958929	Q93LQ9	8.40	367.4 Da LogP -0.77 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@H]1CNCC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)…`
CHEMBL3957170	Q93LQ9	8.22	363.4 Da LogP -0.33 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@H]1CCCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS…`
CHEMBL212163	P52663	8.10	327.3 Da LogP -3.69 TPSA 87.5	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C/c3cn4c(n3)COCC4)C(=O…`
CHEMBL263746	Q46991	8.10	327.3 Da LogP -3.69 TPSA 87.5	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cnc4n3CCOC4)C(=O)N…`
CHEMBL3913753	Q93LQ9	8.10	367.4 Da LogP -0.77 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@@H]1CCNC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3941136	Q93LQ9	8.10	377.4 Da LogP -0.08 TPSA 125.5	✓ Ro5	✓ Clean	`CC1(COC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)…`
CHEMBL3946631	Q93LQ9	8.10	348.4 Da LogP -1.06 TPSA 133.5	✓ Ro5	✓ Clean	`NC1CCN(C(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O…`
CHEMBL3981884	Q93LQ9	8.10	372.4 Da LogP 0.03 TPSA 138.4	✓ Ro5	✓ Clean	`COc1cc(NC(=O)[C@@H]2CCC3CN2C(=O)N3OS(=O)(=O)O)c…`
CHEMBL3112755	Q93LQ9	8.05	349.4 Da LogP -0.72 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(OC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
CHEMBL380061	P52663	8.05	480.6 Da LogP -0.66 TPSA 72.9	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4c(s3)CCN(c3cc5c…`
CHEMBL3932241	Q93LQ9	8.05	367.4 Da LogP -0.77 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@H]1CCNC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)…`
CHEMBL3112751	Q93LQ9	8.00	385.4 Da LogP 0.33 TPSA 153.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(…`
CHEMBL3953568	Q93LQ9	8.00	411.4 Da LogP 0.62 TPSA 132.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(N2CCCC2)cn1)[C@@H]1CC[C@@H]2CN1C(=O)…`
CHEMBL3961606	Q93LQ9	8.00	363.4 Da LogP -0.47 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(OCC1CCNCC1)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O`
CHEMBL3972003	Q93LQ9	8.00	353.3 Da LogP -1.16 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@H]1CNC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)…`
CHEMBL3112591	Q93LQ9	7.96	357.3 Da LogP -0.39 TPSA 155.2	✓ Ro5	✓ Clean	`Nc1cccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(…`
CHEMBL3949467	Q93LQ9	7.96	337.3 Da LogP -1.56 TPSA 134.7	✓ Ro5	✓ Clean	`O=C(O[C@H]1CNOC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=…`
CHEMBL3963057	Q93LQ9	7.96	379.4 Da LogP -1.09 TPSA 134.7	✓ Ro5	✓ Clean	`O=C(OCC1CNCCCO1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O…`
CHEMBL3975378	Q93LQ9	7.96	337.3 Da LogP -1.56 TPSA 134.7	✓ Ro5	✓ Clean	`O=C(O[C@@H]1CNOC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(…`
CHEMBL3947548	Q93LQ9	7.92	762.7 Da LogP 0.53 TPSA 267.6	2 viol.	✓ Clean	`CC(=O)Oc1ccc(C(=O)NCC(CNC(=O)c2ccc(OC(C)=O)c(OC…`
CHEMBL3899991	Q93LQ9	7.89	353.3 Da LogP -1.16 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@@H]1CNC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)…`
CHEMBL3944458	Q93LQ9	7.89	377.4 Da LogP -0.08 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(OCCC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O…`
CHEMBL3963657	Q93LQ9	7.82	426.5 Da LogP -0.57 TPSA 144.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(N2CCNCC2)cn1)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3986788	Q93LQ9	7.82	367.4 Da LogP -0.77 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@H]1CNCC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3919215	Q93LQ9	7.77	320.3 Da LogP -1.92 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NC1CNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O…`
CHEMBL3964136	Q93LQ9	7.77	427.4 Da LogP -0.14 TPSA 141.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(N2CCOCC2)cn1)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL212760	P52663	7.75	343.4 Da LogP -2.98 TPSA 78.3	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCSC4)C(=O…`
CHEMBL3956371	Q93LQ9	7.75	321.3 Da LogP -1.50 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(OC1CNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O…`
CHEMBL3896059	Q93LQ9	7.72	396.4 Da LogP 0.27 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(Nc1ccc2c(c1)CCNC2)[C@@H]1CC[C@@H]2CN1C(=O)N…`
CHEMBL3956247	Q93LQ9	7.72	396.4 Da LogP 0.27 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(Nc1ccc2c(c1)CCNC2)[C@@H]1CCC2CN1C(=O)N2OS(=…`
CHEMBL377382	P52663	7.70	327.3 Da LogP -3.69 TPSA 87.5	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCOC4)C(=O…`
CHEMBL3922005	Q93LQ9	7.70	377.4 Da LogP 0.02 TPSA 116.7	✓ Ro5	✓ Clean	`O=C(OCCN1CCCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O…`
CHEMBL3939469	Q93LQ9	7.70	427.4 Da LogP -1.17 TPSA 157.3	✓ Ro5	✓ Clean	`O=C(Nc1ccnc(N2CCNCC2)n1)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3890757	Q93LQ9	7.68	335.3 Da LogP -1.11 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@H]1CCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=…`
CHEMBL3931511	Q93LQ9	7.68	431.5 Da LogP -1.54 TPSA 148.6	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCN(C2CCNCC2)C1=O)[C@@H]1CC[C@@H]2CN…`
CHEMBL4636953	A8DS27	7.68	380.2 Da LogP 0.05 TPSA 147.7	✓ Ro5	✓ Clean	`Nc1nnc(SCC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)s1`
CHEMBL212478	P52663	7.66	340.3 Da LogP -3.78 TPSA 81.5	✓ Ro5	✓ Clean	`CN1CCn2cc(/C=C3/C(=O)N4C(C(=O)[O-])=CS[C@H]34)n…`
CHEMBL3922994	Q93LQ9	7.66	420.4 Da LogP -0.72 TPSA 176.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N…`
CHEMBL3895684	Q93LQ9	7.62	353.3 Da LogP -1.16 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@H]1CNC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)N…`
CHEMBL3981837	Q93LQ9	7.62	425.5 Da LogP 0.49 TPSA 141.2	✓ Ro5	✓ Clean	`O=C(Nc1cccc(C2CCNCC2)n1)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3902510	Q93LQ9	7.58	384.4 Da LogP -0.27 TPSA 159.3	✓ Ro5	✓ Clean	`NC(=O)c1cccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS…`
CHEMBL3959746	Q93LQ9	7.58	367.4 Da LogP -0.77 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@@H]1CCNC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(=…`
CHEMBL378041	P52663	7.57	462.5 Da LogP -0.79 TPSA 72.9	✓ Ro5	✓ Clean	`COc1ccc(CN2CCc3sc(/C=C4/C(=O)N5C(C(=O)[O-])=CS[…`
CHEMBL331090	Q46991	7.55	326.3 Da LogP -4.12 TPSA 90.3	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cnc4n3CCNC4)C(=O)N…`
CHEMBL379440	P52663	7.55	326.3 Da LogP -4.12 TPSA 90.3	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C/c3cn4c(n3)CNCC4)C(=O…`
CHEMBL3934106	Q93LQ9	7.55	425.5 Da LogP 0.49 TPSA 141.2	✓ Ro5	✓ Clean	`O=C(Nc1ccc(C2CCNCC2)cn1)[C@@H]1CCC2CN1C(=O)N2OS…`
CHEMBL3895019	Q93LQ9	7.52	384.4 Da LogP -0.27 TPSA 159.3	✓ Ro5	✓ Clean	`NC(=O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(…`
CHEMBL3934406	Q93LQ9	7.52	309.3 Da LogP -1.51 TPSA 139.5	✓ Ro5	✓ Clean	`NCCOC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O`
CHEMBL3931678	Q93LQ9	7.48	360.4 Da LogP -1.33 TPSA 119.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)N1CC2…`
CHEMBL3112748	Q93LQ9	7.44	342.3 Da LogP 0.02 TPSA 129.1	✓ Ro5	✓ Clean	`O=C(Nc1ccccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
CHEMBL3961665	Q93LQ9	7.44	348.4 Da LogP 0.08 TPSA 129.1	✓ Ro5	✓ Clean	`O=C(Nc1nccs1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=…`
J01	Q670S6	7.44	199.2 Da LogP -1.10 TPSA 87.1	✓ Ro5	✓ Clean	`C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O`
CHEMBL3896225	Q93LQ9	7.41	403.4 Da LogP -0.27 TPSA 141.2	✓ Ro5	✓ Clean	`O=C(Nc1nc2c(s1)CNCC2)[C@@H]1CC[C@@H]2CN1C(=O)N2…`
CHEMBL211143	P52663	7.40	433.5 Da LogP -1.40 TPSA 76.6	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4c(s3)CCN(Cc3ccc…`
CHEMBL3951105	Q93LQ9	7.40	335.3 Da LogP -1.11 TPSA 125.5	✓ Ro5	✓ Clean	`O=C(O[C@@H]1CCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(…`
CHEMBL3900778	Q93LQ9	7.39	382.4 Da LogP 0.60 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(Nc1ccc2c(c1)CCN2)[C@@H]1CC[C@@H]2CN1C(=O)N2…`
CHEMBL3112747	Q93LQ9	7.38	342.3 Da LogP 0.02 TPSA 129.1	✓ Ro5	✓ Clean	`O=C(Nc1cccnc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
CHEMBL3112749	Q93LQ9	7.38	371.4 Da LogP -0.52 TPSA 155.2	✓ Ro5	✓ Clean	`NCc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(…`
CHEMBL3974207	Q93LQ9	7.35	376.4 Da LogP -0.50 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NCCC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O…`
CHEMBL124416	Q46991	7.30	311.3 Da LogP -3.28 TPSA 78.3	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCC4)C(=O)…`
CHEMBL3911936	Q93LQ9	7.27	342.3 Da LogP 0.02 TPSA 129.1	✓ Ro5	✓ Clean	`O=C(Nc1ccncc1)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O`
CHEMBL3984986	Q93LQ9	7.27	398.4 Da LogP 0.69 TPSA 119.5	✓ Ro5	✓ Clean	`CN(C)Cc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(…`
CHEMBL3967936	Q93LQ9	7.26	343.3 Da LogP -0.58 TPSA 142.0	✓ Ro5	✓ Clean	`O=C(Nc1ccncn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
CHEMBL378119	P52663	7.25	375.4 Da LogP -4.29 TPSA 112.4	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCS(=O)(=O…`
CHEMBL3916954	Q93LQ9	7.25	384.4 Da LogP 0.35 TPSA 128.3	✓ Ro5	✓ Clean	`CNCc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)…`
CHEMBL3955696	Q93LQ9	7.24	343.3 Da LogP -0.58 TPSA 142.0	✓ Ro5	✓ Clean	`O=C(Nc1cnccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
CHEMBL3971925	Q93LQ9	7.22	382.4 Da LogP 0.23 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(Nc1ccc2c(c1)CNC2)[C@@H]1CC[C@@H]2CN1C(=O)N2…`
CHEMBL3958442	Q93LQ9	7.21	336.3 Da LogP -1.99 TPSA 137.5	✓ Ro5	✓ Clean	`O=C(OC1CNNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=…`
CHEMBL4115597	Q93LQ9	7.16	513.5 Da LogP -0.12 TPSA 185.9	1 viol.	✓ Clean	`CC(=O)Oc1ccc(C(=O)NCCOC(=O)[C@@H]2CC[C@@H]3CN2C…`
CHEMBL122450	Q46991	7.14	367.4 Da LogP -2.22 TPSA 77.7	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c5c(sc4n3)CCC5)…`
CHEMBL3932417	Q93LQ9	7.14	370.4 Da LogP 0.09 TPSA 142.3	✓ Ro5	✓ Clean	`NCc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(…`
CHEMBL3987101	Q93LQ9	7.14	370.4 Da LogP -0.35 TPSA 143.1	✓ Ro5	✓ Clean	`NCc1cc(CC(=O)[C@@H]2CCC3CN2C(=O)N3OS(=O)(=O)O)c…`
CHEMBL3112753	Q93LQ9	7.11	362.4 Da LogP -0.89 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NCC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)…`
CHEMBL3910341	Q93LQ9	7.11	384.4 Da LogP 0.35 TPSA 128.3	✓ Ro5	✓ Clean	`CNCc1cccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O…`
CHEMBL3970704	Q93LQ9	7.07	424.5 Da LogP 1.22 TPSA 119.5	✓ Ro5	✓ Clean	`O=C(Nc1ccc(CN2CCCC2)cc1)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL385593	P52663	7.05	325.3 Da LogP -2.89 TPSA 78.3	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCCC4)C(=O…`
CHEMBL3942398	Q93LQ9	7.05	366.4 Da LogP -1.19 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCNC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3932306	Q93LQ9	7.02	377.4 Da LogP -1.99 TPSA 131.5	✓ Ro5	✓ Clean	`O=C(NCCN1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O…`
CHEMBL3948356	Q93LQ9	7.00	378.4 Da LogP -1.52 TPSA 137.5	✓ Ro5	✓ Clean	`O=C(NC[C@H]1CNCCCO1)[C@@H]1CC[C@@H]2CN1C(=O)N2O…`
CHEMBL3904412	Q93LQ9	6.98	370.4 Da LogP 0.09 TPSA 142.3	✓ Ro5	✓ Clean	`NCc1cccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)…`
CHEMBL3933009	Q93LQ9	6.96	378.4 Da LogP -1.52 TPSA 137.5	✓ Ro5	✓ Clean	`O=C(NC[C@@H]1CNCCCO1)[C@@H]1CC[C@@H]2CN1C(=O)N2…`
CHEMBL3941396	Q93LQ9	6.96	370.4 Da LogP 0.09 TPSA 142.3	✓ Ro5	✓ Clean	`NCc1ccccc1NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O…`
CHEMBL3947285	Q93LQ9	6.92	348.4 Da LogP -1.14 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NCC1CCCN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
CHEMBL3976550	Q93LQ9	6.92	352.3 Da LogP -1.58 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NCC1(F)CNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O…`
CHEMBL379856	P52663	6.91	326.3 Da LogP -4.12 TPSA 90.3	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCNC4)C(=O…`
CHEMBL3903047	Q93LQ9	6.89	480.5 Da LogP 1.22 TPSA 135.6	✓ Ro5	✓ Clean	`O=C(Nc1cc(N2CCCC2)nc(N2CCCC2)c1)[C@@H]1CC[C@@H]…`
CHEMBL3925213	Q93LQ9	6.89	366.4 Da LogP -1.19 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NC1CCNC[C@H]1F)[C@@H]1CCC2CN1C(=O)N2OS(=O)(…`
CHEMBL3959427	Q93LQ9	6.89	380.4 Da LogP -0.80 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCCNC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O…`
CHEMBL3944847	Q93LQ9	6.87	345.3 Da LogP -0.64 TPSA 134.1	✓ Ro5	✓ Clean	`Cn1ccnc1NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
CHEMBL3112745	Q93LQ9	6.82	397.4 Da LogP -1.32 TPSA 150.4	✓ Ro5	✓ Clean	`O=C(NC1CCS(=O)(=O)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N…`
CHEMBL3970865	Q93LQ9	6.82	376.4 Da LogP -0.41 TPSA 119.5	✓ Ro5	✓ Clean	`O=C(NCCN1CCCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O…`
CHEMBL3984624	Q93LQ9	6.82	380.4 Da LogP -0.80 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CCCNC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(…`
CHEMBL4640702	A8DS27	6.82	308.1 Da LogP 1.35 TPSA 92.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc2c1OB(O)[C@@H](Sc1nncs1)C2`
CHEMBL3922601	Q93LQ9	6.72	352.3 Da LogP -1.58 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CNC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(=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
ZINC1483277	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@H]2S1(…`
ZINC1551650	1.000	265.2 Da LogP -1.53 TPSA 130.2	✓ Ro5	✓ Clean	`NC(=O)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O`
ZINC169748244	1.000	251.0 Da LogP 1.57 TPSA 62.5	✓ Ro5	✓ Clean	`N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1`
ZINC1772572831	1.000	389.3 Da LogP 0.32 TPSA 133.9	✓ Ro5	✓ Clean	`NCCN[C@H]1CC[C@H](CC(=O)N[C@H]2Cc3cccc(C(=O)O)c…`
ZINC1872056	1.000	270.2 Da LogP 1.48 TPSA 97.0	✓ Ro5	✓ Clean	`COc1ccc2c(CP(=O)(O)O)cc(=O)oc2c1`
ZINC199517773	1.000	297.1 Da LogP 0.45 TPSA 95.9	✓ Ro5	✓ Clean	`O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1`
ZINC20760687	1.000	268.2 Da LogP 2.09 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1cc(C)c2c(CP(=O)(O)O)cc(=O)oc2c1`
ZINC207610051	1.000	324.3 Da LogP -2.00 TPSA 151.5	✓ Ro5	✓ Clean	`NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O`
ZINC20762991	1.000	268.2 Da LogP 2.09 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1cc2oc(=O)cc(CP(=O)(O)O)c2cc1C`
ZINC21984184	1.000	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H]1C(S[C@@H]2CN[C@H](C(=O)N(C)C)C2)=C(C(=O…`
ZINC245204572	1.000	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H]1C(S[C@@H]2CN[C@H](C(=O)N(C)C)C2)=C(C(=O…`
ZINC245204573	1.000	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC255982699	1.000	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@H]([C@H](NC(=O)[C@@H](N)c2ccccc2)C(=O…`
ZINC255982700	1.000	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@H]([C@H](NC(=O)[C@@H](N)c2ccccc2)C(=O…`
ZINC28636621	1.000	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC32123984	1.000	284.2 Da LogP 1.20 TPSA 106.2	✓ Ro5	✓ Clean	`O=c1cc(CP(=O)(O)O)c2cc3c(cc2o1)OCO3`
ZINC33979726	1.000	265.2 Da LogP -1.53 TPSA 130.2	✓ Ro5	✓ Clean	`NC(=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O`
ZINC34064296	1.000	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]([C@H](NC(=O)[C@H](N)c2ccccc2)C(=O…`
ZINC34064298	1.000	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@H]([C@H](NC(=O)[C@H](N)c2ccccc2)C(=O)…`
ZINC34064299	1.000	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@H]([C@H](NC(=O)[C@H](N)c2ccccc2)C(=O)…`
ZINC34648375	1.000	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]([C@@H](NC(=O)[C@H](N)c2ccccc2)C(=…`
ZINC34648377	1.000	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1(C)S[C@H]([C@@H](NC(=O)[C@H](N)c2ccccc2)C(=O…`
ZINC3781867	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(…`
ZINC3787060	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=…`
ZINC3808779	1.000	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC3831502	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@@H]2S1(…`
ZINC3831504	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@@H]2S1…`
ZINC3966153	1.000	265.2 Da LogP -1.53 TPSA 130.2	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O`
ZINC44672480	1.000	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC44675971	1.000	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[…`
ZINC4511491	1.000	288.3 Da LogP 0.90 TPSA 89.3	✓ Ro5	✓ Clean	`O=c1c2c3c(sc2ncn1Cc1nnn[nH]1)CCCC3`
ZINC5736072	1.000	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC5736130	1.000	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC897245	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@@H]2S…`
ZINC9302239	1.000	265.2 Da LogP -1.53 TPSA 130.2	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O`
ZINC95486475	1.000	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H]1C(S[C@@H]2CN[C@H](C(=O)N(C)C)C2)=C(C(=O)…`
ZINC32592920	0.978	302.4 Da LogP 1.29 TPSA 89.3	✓ Ro5	✓ Clean	`O=c1c2c3c(sc2ncn1Cc1nnn[nH]1)CCCCC3`
ZINC4511492	0.956	274.3 Da LogP 0.51 TPSA 89.3	✓ Ro5	✓ Clean	`O=c1c2c3c(sc2ncn1Cc1nnn[nH]1)CCC3`
ZINC32541256	0.837	302.4 Da LogP 1.09 TPSA 89.3	✓ Ro5	✓ Clean	`O=c1c2c3c(sc2ncn1CCc1nnn[nH]1)CCCC3`
ZINC3819347	0.836	305.3 Da LogP 0.64 TPSA 84.7	✓ Ro5	✓ Clean	`O=C(O)C1=CS[C@@H]2/C(=C\c3cn4c(n3)COCC4)C(=O)N12`
ZINC5963857	0.833	383.4 Da LogP -0.14 TPSA 162.0	1 viol.	✓ Clean	`CC1(C)S[C@H]([C@H](NC(=O)[C@H](N)c2ccc(O)cc2)C(…`
ZINC77271558	0.833	383.4 Da LogP -0.14 TPSA 162.0	1 viol.	✓ Clean	`CC1(C)S[C@H]([C@@H](NC(=O)[C@H](N)c2ccc(O)cc2)C…`
ZINC95698950	0.833	383.4 Da LogP -0.14 TPSA 162.0	1 viol.	✓ Clean	`CC1(C)S[C@@H]([C@H](NC(=O)[C@H](N)c2ccc(O)cc2)C…`
ZINC95698951	0.833	383.4 Da LogP -0.14 TPSA 162.0	1 viol.	✓ Clean	`CC1(C)S[C@@H]([C@@H](NC(=O)[C@H](N)c2ccc(O)cc2)…`
ZINC32576334	0.820	316.4 Da LogP 1.48 TPSA 89.3	✓ Ro5	✓ Clean	`O=c1c2c3c(sc2ncn1CCc1nnn[nH]1)CCCCC3`
ZINC169893894	0.800	251.0 Da LogP 1.57 TPSA 62.5	✓ Ro5	✓ Clean	`N#Cc1ccc(Oc2ccc3c(c2)B(O)OC3)cc1`
ZINC77454983	0.765	289.3 Da LogP -0.33 TPSA 101.4	✓ Ro5	✓ Clean	`O=c1c2c3c(sc2ncn1Cc1nnn[nH]1)CNCC3`
ZINC197145031	0.738	276.1 Da LogP 1.44 TPSA 86.3	✓ Ro5	✓ Clean	`N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1C#N`
ZINC13399629	0.725	213.2 Da LogP -1.01 TPSA 76.1	✓ Ro5	✓ Clean	`COC(=O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21`
ZINC21953161	0.707	206.2 Da LogP 1.29 TPSA 59.7	✓ Ro5	✓ Clean	`COc1ccc2c(CO)cc(=O)oc2c1`

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.