Protein profile

KP13_32248

Beta-lactamase SHV-12

Genome: KpKP13

Gene: AHE47448.1 Structure source: Experimental + ColabFold UniProt P0AD64

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Amino acids 286

Annotations 5

Features 31

PDB binders 44

Druggability 0.996

Overview

Basic information about this protein and its source genome.

Accession: KP13_32248
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE47448.1
Status: annotated
Amino acids: 286
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.

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: Periplasmic
ColabFold pLDDT: 94.37

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 0.996

Structure 1VM1

Pocket Pocket 1

P2Rank 0.883

Structure 3MXR

Pocket Pocket 1

ColabFold model

FPocket 0.265 · Pocket 10

P2Rank 0.19 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 25 / 4744 genomes with a hit

Normalized 0.005

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 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.

Sequence Features

Domain/signature hits from InterPro and related databases.

31 records

Show feature table

Start	End	DB	Term	Name
22	286	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
24	284	PANTHER	PTHR35333	BETA-LACTAMASE
24	284	InterPro	IPR000871	Beta-lactamase, class-A
28	52	PRINTS	PR00118	Beta-lactamase class A signature
28	52	InterPro	IPR000871	Beta-lactamase, class-A
138	162	PRINTS	PR00118	Beta-lactamase class A signature
138	162	InterPro	IPR000871	Beta-lactamase, class-A
200	215	PRINTS	PR00118	Beta-lactamase class A signature
200	215	InterPro	IPR000871	Beta-lactamase, class-A
102	127	PRINTS	PR00118	Beta-lactamase class A signature
102	127	InterPro	IPR000871	Beta-lactamase, class-A
217	232	PRINTS	PR00118	Beta-lactamase class A signature
217	232	InterPro	IPR000871	Beta-lactamase, class-A
164	189	PRINTS	PR00118	Beta-lactamase class A signature
164	189	InterPro	IPR000871	Beta-lactamase, class-A
60	77	PRINTS	PR00118	Beta-lactamase class A signature
60	77	InterPro	IPR000871	Beta-lactamase, class-A
1	5	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
6	17	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
1	21	Phobius	SIGNAL_PEPTIDE	Signal peptide region
62	77	ProSitePatterns	PS00146	Beta-lactamase class-A active site.
62	77	InterPro	IPR023650	Beta-lactamase, class-A active site
26	283	SUPERFAMILY	SSF56601	beta-lactamase/transpeptidase-like
26	283	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
1	21	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
1	21	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
18	21	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
20	286	Gene3D	G3DSA:3.40.710.10	-
20	286	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
46	258	Pfam	PF13354	Beta-lactamase enzyme family
46	258	InterPro	IPR045155	Beta-lactamase class A, catalytic domain

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

44 + 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 2ZD8	X-ray	1.05 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Viewing
PDB 4FCF	X-ray	1.09 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 4FH4	X-ray	1.09 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 1ONG	X-ray	1.10 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 4JPM	X-ray	1.14 Å	A	100.0% 1-286	PDBe RCSB PDBj File	Loaded
PDB 4MBH	X-ray	1.22 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 3MXS	X-ray	1.24 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 2H5S	X-ray	1.28 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 3MXR	X-ray	1.30 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 3V5M	X-ray	1.30 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 3MKF	X-ray	1.33 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 3OPH	X-ray	1.34 Å	A	100.0% 1-286	PDBe RCSB PDBj File	Loaded
PDB 2A3U	X-ray	1.34 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 4R3B	X-ray	1.37 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 4ZAM	X-ray	1.42 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 2A49	X-ray	1.43 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 4FH2	X-ray	1.44 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 3V50	X-ray	1.45 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 4MBK	X-ray	1.46 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 4FD8	X-ray	1.52 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 4GD6	X-ray	1.53 Å	A	100.0% 1-286	PDBe RCSB PDBj File	Loaded
PDB 4MBF	X-ray	1.54 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 5EE8	X-ray	1.54 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 3D4F	X-ray	1.55 Å	A	100.0% 1-286	PDBe RCSB PDBj File	Loaded
PDB 3N4I	X-ray	1.56 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 4GD8	X-ray	1.60 Å	A	100.0% 1-286	PDBe RCSB PDBj File	Loaded
PDB 2H0T	X-ray	1.60 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 2G2U	X-ray	1.60 Å	A	92.0% 22-284	PDBe RCSB PDBj File	Loaded
PDB 1RCJ	X-ray	1.63 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 3OPR	X-ray	1.65 Å	A	100.0% 1-286	PDBe RCSB PDBj File	Loaded
PDB 3C4O	X-ray	1.70 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 2H0Y	X-ray	1.70 Å	A	92.0% 22-284	PDBe RCSB PDBj File	Loaded
PDB 3C4P	X-ray	1.75 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 3MKE	X-ray	1.75 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 2H10	X-ray	1.75 Å	A	92.0% 22-284	PDBe RCSB PDBj File	Loaded
PDB 3OPL	X-ray	1.80 Å	A	100.0% 1-286	PDBe RCSB PDBj File	Loaded
PDB 3OPP	X-ray	1.80 Å	A	100.0% 1-286	PDBe RCSB PDBj File	Loaded
PDB 1TDG	X-ray	1.80 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 1TDL	X-ray	1.80 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 2G2W	X-ray	1.80 Å	A	92.0% 22-284	PDBe RCSB PDBj File	Loaded
PDB 4GDB	X-ray	1.84 Å	A	100.0% 1-286	PDBe RCSB PDBj File	Loaded
PDB 1SHV	X-ray	1.98 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 1Q2P	X-ray	2.00 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
PDB 1VM1	X-ray	2.02 Å	A	92.7% 22-286	PDBe RCSB PDBj File	Loaded
ColabFold KP13_32248	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				0.992

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				18.28	0.819
2				7.54	0.397

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
10				0.265
9				0.206

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				2.59	0.074

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.

194 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
0RJ	4MBH 1.22 Å Open crystal	132.1 Da LogP -1.86 TPSA 92.4	✓ Ro5	✓ Clean	`C([C@@H](C(=O)O)N)NC=O`
0RN	4FH2 1.44 Å Open crystal	233.2 Da LogP -0.79 TPSA 91.8	✓ Ro5	✓ Clean	`CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C`
17K	4GD6 1.53 Å Open crystal	458.5 Da LogP 2.38 TPSA 134.4	✓ Ro5	✓ Clean	`C[C@](COC(=O)Cc1ccccc1)([C@H](C(=O)O)Nc2c(cc3n2…`
17O	4GDB 1.84 Å Open crystal	309.4 Da LogP 1.47 TPSA 84.2	✓ Ro5	✓ Clean	`c1c2n(nc1C3C(=CNC(=CS3)C(=O)O)C=O)CSC2`
1OG	4JPM 1.14 Å Open crystal	403.4 Da LogP -0.09 TPSA 153.5	✓ Ro5	✓ Clean	`CC(=O)OC/C/1=C(/N=C\[C@H]([C@@H](S(=O)(=O)C1)C(…`
2AW	4MBF 1.54 Å Open crystal	381.4 Da LogP -0.21 TPSA 167.3	✓ Ro5	✓ Clean	`C[C@](COC(=O)CCCCC(=O)O)([C@H](C(=O)O)NCCC=O)S(…`
3GE	4R3B 1.37 Å Open crystal	265.3 Da LogP -0.90 TPSA 123.9	✓ Ro5	✓ Clean	`CC(C)([C@H](C(=O)O)N/C=C(\CO)/C=O)S(=O)O`
AKR	1VM1 2.02 Å Open crystal	72.1 Da LogP 0.26 TPSA 37.3	✓ Ro5	✓ Clean	`C=CC(=O)O`
CB4	3MKE 1.75 Å Open crystal	330.1 Da LogP -1.56 TPSA 167.4	✓ Ro5	✓ Clean	`B(CNC(=O)C(=NOC(C)(C)C(=O)O)c1csc(n1)N)(O)O`
CZ6	3MKE 1.75 Å Open crystal	412.3 Da LogP 1.06 TPSA 145.4	✓ Ro5	✓ Clean	`B1(O[C@H](CC(O1)(C)C)C)CNC(=O)/C(=N\OC(C)(C)C(=…`
CZ7	3MKF 1.33 Å Open crystal	390.2 Da LogP -1.84 TPSA 162.9	✓ Ro5	✓ Clean	`B(CNC(=O)[C@@H](c1ccc(cc1)O)NC(=O)N2C=CN(C(=O)C…`
CZ8	3MXR 1.30 Å Open crystal	420.2 Da LogP -1.78 TPSA 159.5	✓ Ro5	✓ Clean	`B(CNC(=O)[C@@H](CCc1ccc(cc1)O)NC(=O)N2CCN(C(=O)…`
CZ9	3MXS 1.24 Å Open crystal	406.2 Da LogP -2.17 TPSA 159.5	✓ Ro5	✓ Clean	`B(CNC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)N2CCN(C(=O)C…`
ESA	2H0Y 1.70 Å Open crystal	110.1 Da LogP -0.11 TPSA 54.4	✓ Ro5	✓ Clean	`CCS(=O)(=O)O`
LN1	3D4F 1.55 Å Open crystal	490.5 Da LogP 1.79 TPSA 174.9	✓ Ro5	Alert	`C[C@](COC(=O)Cc1ccc(c(c1)O)O)([C@H](C(=O)O)Nc2c…`
MDD	1TDG 1.80 Å Open crystal	72.1 Da LogP -0.23 TPSA 34.1	✓ Ro5	✓ Clean	`C(C=O)C=O`
MER	2ZD8 1.05 Å Open crystal	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…`
MXF	4GD8 1.60 Å Open crystal	426.5 Da LogP 0.28 TPSA 172.5	✓ Ro5	✓ Clean	`C[C@](COC(=O)NCCN)([C@H](C(=O)O)Nc1c(cc2n1cccc2…`
NXL	4ZAM 1.42 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`
SA2	2H5S 1.28 Å Open crystal	365.4 Da LogP -0.48 TPSA 167.3	✓ Ro5	✓ Clean	`C[C@](COC(=O)CCCC(=O)O)([C@H](C(=O)O)N\C=C\C=O)…`
TAU	4FCF 1.09 Å Open crystal	125.1 Da LogP -1.17 TPSA 80.4	✓ Ro5	✓ Clean	`C(CS(=O)(=O)O)N`
TBE	1TDG 1.80 Å Open crystal	302.3 Da LogP -1.60 TPSA 131.2	✓ Ro5	✓ Clean	`C[C@](Cn1ccnn1)([C@H](C(=O)O)N\C=C/C=O)S(=O)=O`
TBI	1RCJ 1.63 Å Open crystal	302.3 Da LogP -1.60 TPSA 131.2	✓ Ro5	✓ Clean	`C[C@](Cn1ccnn1)([C@H](C(=O)O)N\C=C\C=O)S(=O)=O`
TEM	2A49 1.43 Å Open crystal	157.2 Da LogP -0.76 TPSA 66.4	✓ Ro5	✓ Clean	`C(C=O)C(CN\C=C\C=O)O`
TSL	2A3U 1.34 Å Open crystal	235.3 Da LogP -0.26 TPSA 103.7	✓ Ro5	✓ Clean	`CC(C)([C@H](C(=O)O)N/C=C/C=O)[S@@](=O)O`
WY2	1Q2P 2.00 Å Open crystal	363.4 Da LogP 2.17 TPSA 104.3	✓ Ro5	✓ Clean	`c1c(nc2n1c3c(s2)CCC3)[C@H]4C(=CN=C(CS4)C(=O)O)C…`
WY4	1ONG 1.10 Å Open crystal	307.3 Da LogP 0.81 TPSA 93.8	✓ Ro5	✓ Clean	`c1c(nc2n1CCOC2)[C@H]3C(=CN=C(CS3)C(=O)O)C=O`
ZXM	5EE8 1.54 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`

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
105	1JWZ	P62593	294.5 Da LogP 1.05 TPSA 95.6	✓ Ro5	✓ Clean	`B(CNC(=O)c1c(onc1c2ccccc2Cl)C)(O)O`
2UL	4OQG	Q79DR3	342.2 Da LogP 0.12 TPSA 132.9	✓ Ro5	✓ Clean	`B([C@H](Cc1cccc(c1)C(=O)O)NC(=O)[C@@H](c2ccccc2…`
ALP	1TEM	P62593	249.3 Da LogP -0.43 TPSA 106.9	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](CO)C(=O)O)C(=O)O)C`
BJH	1ERQ	P62593	267.0 Da LogP -0.85 TPSA 127.1	✓ Ro5	✓ Clean	`B([C@H](Cc1cccc(c1O)C(=O)O)NC(=O)C)(O)O`
BJP	1ERO	P62593	327.1 Da LogP 0.67 TPSA 106.9	✓ Ro5	✓ Clean	`B([C@H](Cc1cccc(c1)C(=O)O)NC(=O)Cc2ccccc2)(O)O`
CBT	1PZO	P62593	334.2 Da LogP 3.71 TPSA 57.7	✓ Ro5	✓ Clean	`c1cc(ccc1CN(Cc2ccc(cc2)Cl)c3n[nH]nn3)Cl`
CXB	1NYM	P62593	258.1 Da LogP -1.80 TPSA 130.1	✓ Ro5	✓ Clean	`B(CNC(=O)/C(=N\OC)/c1csc(n1)N)(O)O`
FLC	4RX3	P62593	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
FOS	1AXB	P62593	245.2 Da LogP 1.05 TPSA 95.9	✓ Ro5	✓ Clean	`c1ccc(cc1)COC(=O)NCP(=O)(O)O`
FTA	1PZP	P62593	303.3 Da LogP 2.92 TPSA 102.3	✓ Ro5	Alert	`c1ccc(cc1)Nc2ccc(cc2)NC=C(C#N)c3n[nH]nn3`
IM2	1BT5	P62593	301.4 Da LogP -0.23 TPSA 122.5	✓ Ro5	✓ Clean	`[H]/N=C/NCCSC1=C(N[C@H](C1)[C@H](C=O)[C@@H](C)O…`
MA4	1N9B	P30896	508.6 Da LogP -0.84 TPSA 178.5	3 viol.	✓ Clean	`C1CCC(CC1)CCCCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H…`
NBF	1NY0	P62593	273.1 Da LogP 0.98 TPSA 78.8	✓ Ro5	✓ Clean	`B(CNC(=O)c1c2ccccc2ccc1OCC)(O)O`
PNM	1FQG	P62593	336.4 Da LogP 0.81 TPSA 95.5	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)Cc2ccccc2…`
SM2	1NXY	P62593	319.1 Da LogP 0.86 TPSA 106.9	✓ Ro5	✓ Clean	`B([C@H](c1cccc(c1)C(=O)O)NC(=O)Cc2cccs2)(O)O`
XE	5HW1	P62593	131.3 Da LogP 0.00 TPSA 0.0	✓ Ro5	✓ Clean	`[Xe]`

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
J01	6.77	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`

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
CHEMBL212163	P62593	9.40	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	P62593	9.40	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…`
CHEMBL4114803	P0AD63	9.40	469.2 Da LogP 1.69 TPSA 82.1	✓ Ro5	✓ Clean	`O=C1OC(CI)C/C1=C1/O[C@@H]2CC(=O)N2C1C(=O)OCc1cc…`
CHEMBL4111477	P0AD63	9.30	343.3 Da LogP 1.28 TPSA 82.1	✓ Ro5	✓ Clean	`CC1C/C(=C2\O[C@@H]3CC(=O)N3C2C(=O)OCc2ccccc2)C(…`
CHEMBL4114749	P0AD63	9.22	596.6 Da LogP 4.81 TPSA 122.7	1 viol.	✓ Clean	`O=C(O)/C(C/C=C/CN(Cc1ccccc1)C(=O)OCc1ccccc1)=C1…`
CHEMBL124416	P62593	9.00	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)…`
CHEMBL212760	P62593	9.00	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…`
CHEMBL378119	P62593	9.00	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…`
CHEMBL379856	P62593	9.00	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…`
CHEMBL380061	P62593	9.00	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…`
CHEMBL1689063	P62593	8.72	265.2 Da LogP -1.53 TPSA 130.2	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O`
CHEMBL378041	P62593	8.70	462.5 Da LogP -0.79 TPSA 72.9	✓ Ro5	✓ Clean	`COc1ccc(CN2CCc3sc(/C=C4/C(=O)N5C(C(=O)[O-])=CS[…`
CHEMBL385593	P62593	8.70	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…`
CHEMBL4106598	P0AD63	8.59	253.2 Da LogP -0.38 TPSA 93.1	✓ Ro5	✓ Clean	`CC1C/C(=C2\O[C@@H]3CC(=O)N3C2C(=O)O)C(=O)O1`
CHEMBL222375	P62593	8.52	391.4 Da LogP -1.25 TPSA 77.7	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)sc1nc(/C=C3/C(=O)N4C(C(=O)[O-])=CS[…`
CHEMBL35987	P62593	8.52	277.3 Da LogP -3.68 TPSA 77.5	✓ Ro5	✓ Clean	`CC(=O)/C=C1/C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[…`
CHEMBL425963	P62593	8.52	343.4 Da LogP -2.98 TPSA 78.3	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c(n3)CSCC4)C(=O…`
CHEMBL4533632	P62593	8.52	340.1 Da LogP 0.60 TPSA 121.9	✓ Ro5	✓ Clean	`NCc1ccc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cc1`
CHEMBL4114669	P0AD63	8.49	253.2 Da LogP -0.38 TPSA 93.1	✓ Ro5	✓ Clean	`CC1C/C(=C2/O[C@@H]3CC(=O)N3C2C(=O)O)C(=O)O1`
CHEMBL212478	P62593	8.40	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…`
CHEMBL377382	P62593	8.40	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…`
CHEMBL4106976	P0AD63	8.38	384.3 Da LogP 1.57 TPSA 130.9	✓ Ro5	Alert	`[N-]=[N+]=NCC1C/C(=C2\O[C@@H]3CC(=O)N3C2C(=O)OC…`
CHEMBL4109897	P0AD63	8.37	393.1 Da LogP 0.12 TPSA 82.1	✓ Ro5	✓ Clean	`COC(=O)C1/C(=C2/CC(CI)OC2=O)O[C@@H]2CC(=O)N12`
CHEMBL268919	P62593	8.30	423.4 Da LogP -4.58 TPSA 147.2	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)OC(C)(…`
CHEMBL331090	P62593	8.30	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	P62593	8.30	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…`
CHEMBL377001	P62593	8.22	327.3 Da LogP -3.44 TPSA 87.5	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCCO4)C(=O…`
CHEMBL388778	P62593	8.22	411.8 Da LogP -0.90 TPSA 77.7	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c(n3)sc3cc(Cl)c…`
CHEMBL433726	Q6W9J1	8.22	447.4 Da LogP -3.58 TPSA 134.4	✓ Ro5	✓ Clean	`O=C([O-])C1=C(/C=C/c2cccc[n+]2[O-])CS(=O)(=O)[C…`
CHEMBL6533	P62593	8.22	352.3 Da LogP -6.64 TPSA 145.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)[C@@H](C…`
CHEMBL222922	P62593	8.10	395.4 Da LogP -1.42 TPSA 77.7	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c(n3)sc3cc(F)cc…`
CHEMBL416561	P62593	8.10	263.3 Da LogP -1.58 TPSA 112.0	✓ Ro5	✓ Clean	`CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CO)[C@H]2S1(=O…`
CHEMBL222866	P62593	8.05	391.4 Da LogP -1.25 TPSA 77.7	✓ Ro5	✓ Clean	`Cc1cccc2sc3nc(/C=C4/C(=O)N5C(C(=O)[O-])=CS[C@H]…`
CHEMBL211143	P62593	8.00	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…`
CHEMBL222758	P62593	8.00	377.4 Da LogP -1.56 TPSA 77.7	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c(n3)sc3ccccc34…`
CHEMBL396872	P62593	8.00	352.1 Da LogP 3.50 TPSA 52.5	✓ Ro5	✓ Clean	`OB(O)c1cc2cc(CNc3ccc(Cl)c(Cl)c3)ccc2s1`
CHEMBL122450	P0AD63	7.92	367.4 Da LogP -2.22 TPSA 77.7	✓ Ro5	✓ Clean	`O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c5c(sc4n3)CCC5)…`
CHEMBL4115687	P0AD63	7.86	427.5 Da LogP 2.59 TPSA 99.2	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)OCOC(=O)C1/C(=C(\C=O)C/C=C/c2ccccc…`
CHEMBL355558	Q6W9J1	7.85	379.3 Da LogP -3.85 TPSA 131.3	✓ Ro5	✓ Clean	`N#C/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2…`
CHEMBL375172	P62593	7.75	407.4 Da LogP -1.55 TPSA 87.0	✓ Ro5	✓ Clean	`COc1ccc2c(c1)sc1nc(/C=C3/C(=O)N4C(C(=O)[O-])=CS…`
CHEMBL6469	P62593	7.72	322.3 Da LogP -5.85 TPSA 138.6	✓ Ro5	✓ Clean	`C[C@]1(/C=C\C#N)[C@H](C(=O)[O-])N2C(=O)[C@@H](C…`
CHEMBL169392	Q6W9J1	7.70	412.4 Da LogP -4.20 TPSA 133.8	✓ Ro5	✓ Clean	`COC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn…`
CHEMBL4114672	P0AD63	7.65	359.4 Da LogP 1.57 TPSA 82.1	✓ Ro5	✓ Clean	`COC(=O)/C(CCCc1ccccc1)=C1/O[C@@H]2CC(=O)N2C1C(=…`
BZB	P62593	7.57	178.0 Da LogP 0.58 TPSA 40.5	✓ Ro5	✓ Clean	`B(c1cc2ccccc2s1)(O)O`
CHEMBL235293	P62593	7.55	449.2 Da LogP 3.51 TPSA 72.7	✓ Ro5	✓ Clean	`OB(O)c1cc2cc(CNc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3…`
CHEMBL235526	P62593	7.55	265.1 Da LogP -0.24 TPSA 89.8	✓ Ro5	✓ Clean	`O=C(O)CNCc1ccc2sc(B(O)O)cc2c1`
CHEMBL238243	P62593	7.52	192.0 Da LogP 0.89 TPSA 40.5	✓ Ro5	✓ Clean	`Cc1ccc2sc(B(O)O)cc2c1`
CHEMBL397522	P62593	7.52	256.9 Da LogP 1.34 TPSA 40.5	✓ Ro5	✓ Clean	`OB(O)c1cc2cc(Br)ccc2s1`
CHEMBL1578600	Q932Y6	7.47	316.5 Da LogP 3.90 TPSA 46.0	✓ Ro5	✓ Clean	`Oc1nc2c(s1)C(c1cccnc1)C1C3CCC(C3)C1S2`
CHEMBL1206880	P62593	7.46	342.4 Da LogP -0.01 TPSA 113.1	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CCO[…`
CHEMBL4114818	P0AD63	7.44	419.4 Da LogP 3.13 TPSA 93.1	✓ Ro5	✓ Clean	`O=C(O)/C(C/C=C/c1ccccc1)=C1/O[C@@H]2CC(=O)N2C1C…`
CHEMBL235292	P62593	7.43	328.2 Da LogP 2.10 TPSA 95.6	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(NCc2ccc3sc(B(O)O)cc3c2)c1`
CHEMBL36657	P62593	7.43	381.3 Da LogP -5.75 TPSA 147.2	✓ Ro5	✓ Clean	`COC(=O)/C=C1/C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS(…`
VA1	P62593	7.43	263.1 Da LogP -0.30 TPSA 77.8	✓ Ro5	✓ Clean	`B(c1cc2cc(ccc2s1)CN(C=O)C=O)(O)O`
2GK	P62593	7.40	248.1 Da LogP 0.68 TPSA 77.8	✓ Ro5	✓ Clean	`B(c1c(c2ccccc2s1)/C=C/C(=O)O)(O)O`
CHEMBL395398	P62593	7.37	194.0 Da LogP 0.29 TPSA 60.7	✓ Ro5	✓ Clean	`OB(O)c1cc2cc(O)ccc2s1`
CHEMBL235308	P62593	7.35	327.0 Da LogP -0.13 TPSA 93.0	✓ Ro5	✓ Clean	`OB(O)c1cccc(NCc2ccc3sc(B(O)O)cc3c2)c1`
CHEMBL3949733	P0AD63	7.32	327.3 Da LogP 1.67 TPSA 72.9	✓ Ro5	✓ Clean	`COC(=O)C1/C(=C(\C=O)C/C=C/c2ccccc2)O[C@@H]2CC(=…`
CHEMBL33711	P62593	7.31	379.3 Da LogP -5.42 TPSA 148.3	✓ Ro5	✓ Clean	`COC(=O)c1cn(C[C@@]2(C)[C@H](C(=O)[O-])C3C(=O)CC…`
CHEMBL4114697	P0AD63	7.30	343.3 Da LogP 1.56 TPSA 93.1	✓ Ro5	✓ Clean	`COC(=O)C1/C(=C(/C/C=C/c2ccccc2)C(=O)O)O[C@@H]2C…`
CHEMBL33950	P62593	7.27	393.4 Da LogP -5.03 TPSA 148.3	✓ Ro5	✓ Clean	`CCOC(=O)c1cn(C[C@@]2(C)[C@H](C(=O)[O-])C3C(=O)C…`
CHEMBL8290	P62593	7.22	221.1 Da LogP -5.43 TPSA 89.9	✓ Ro5	✓ Clean	`O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.[Na+]`
CHEMBL4114754	P0AD63	7.21	343.3 Da LogP 1.60 TPSA 93.1	✓ Ro5	✓ Clean	`C=CC/C(C(=O)O)=C1\O[C@@H]2CC(=O)N2C1C(=O)OCc1cc…`
CHEMBL6678	P62593	7.19	328.3 Da LogP -6.29 TPSA 136.4	✓ Ro5	✓ Clean	`CO/N=C/[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H](C…`
CHEMBL4114663	P62593	7.18	327.3 Da LogP 1.72 TPSA 72.9	✓ Ro5	✓ Clean	`C=CC/C(C=O)=C1\O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1`
CHEMBL167539	Q6W9J1	7.16	446.8 Da LogP -3.63 TPSA 133.8	✓ Ro5	✓ Clean	`COC(=O)/C(Cl)=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3c…`
CHEMBL353422	Q6W9J1	7.16	399.3 Da LogP -4.14 TPSA 150.6	✓ Ro5	✓ Clean	`O=C([O-])C1=C(/C=C/[N+](=O)[O-])CS(=O)(=O)C2/C(…`
CHEMBL269471	P62593	7.13	322.3 Da LogP -5.85 TPSA 138.6	✓ Ro5	✓ Clean	`C[C@]1(/C=C/C#N)[C@H](C(=O)[O-])N2C(=O)[C@@H](C…`
CHEMBL236203	P62593	7.10	300.2 Da LogP 2.87 TPSA 40.5	✓ Ro5	✓ Clean	`OB(O)c1cc2cc(CSc3ccccc3)ccc2s1`
TAZ	A0ZX81	7.10	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)Cn…`
CHEMBL395186	P62593	7.09	258.1 Da LogP 0.83 TPSA 58.3	✓ Ro5	✓ Clean	`OB(O)c1cc2cc(Cn3ccnc3)ccc2s1`
CHEMBL4114788	P0AD63	7.09	251.2 Da LogP 0.15 TPSA 72.9	✓ Ro5	✓ Clean	`C=CC/C(C=O)=C1\O[C@@H]2CC(=O)N2C1C(=O)OC`
CHEMBL237390	P62593	7.08	353.0 Da LogP 3.47 TPSA 49.7	✓ Ro5	✓ Clean	`OB(O)c1cc2cc(COc3ccc(Cl)c(Cl)c3)ccc2s1`
CHEMBL353613	Q6W9J1	7.05	397.3 Da LogP -4.89 TPSA 150.6	✓ Ro5	✓ Clean	`NC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3…`
CHEMBL4114713	P62593	7.05	403.4 Da LogP 3.24 TPSA 72.9	✓ Ro5	✓ Clean	`O=C/C(C/C=C/c1ccccc1)=C1/O[C@@H]2CC(=O)N2C1C(=O…`
CHEMBL366664	P62593	7.04	442.5 Da LogP 0.73 TPSA 136.4	✓ Ro5	✓ Clean	`CC(C)[C@H](NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O…`
BJI	P62593	6.96	251.0 Da LogP -0.56 TPSA 106.9	✓ Ro5	✓ Clean	`B([C@H](Cc1cccc(c1)C(=O)O)NC(=O)C)(O)O`
CHEMBL1492629	Q932Y6	6.92	363.4 Da LogP 2.04 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)n2[nH]c(=O)cc2NC(=O)c2cccs2)cc1`
CHEMBL287095	P62593	6.92	333.2 Da LogP -9.84 TPSA 134.7	✓ Ro5	✓ Clean	`CC1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])[C…`
CHEMBL283629	P62593	6.89	279.3 Da LogP -4.54 TPSA 89.9	✓ Ro5	✓ Clean	`COC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C2[C@H…`
CHEMBL284539	P62593	6.87	367.4 Da LogP -4.25 TPSA 120.9	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)/C=C1/C(=O)N2[C@@H](C(=O)[O-])C(C…`
CHEMBL4114694	P0AD63	6.85	443.5 Da LogP 2.48 TPSA 119.4	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)OCOC(=O)C1/C(=C(/C/C=C/c2ccccc2)C(…`
CHEMBL4114790	P62593	6.85	399.4 Da LogP 1.65 TPSA 99.2	✓ Ro5	✓ Clean	`CC(=O)OC/C=C/C/C(C=O)=C1\O[C@@H]2CC(=O)N2C1C(=O…`
CHEMBL395017	P0AD63	6.83	317.3 Da LogP -2.68 TPSA 69.7	✓ Ro5	✓ Clean	`C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](OCCF)CCC[C@…`
CHEMBL396509	P0AD63	6.82	285.3 Da LogP -3.02 TPSA 69.7	✓ Ro5	✓ Clean	`C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](OC)CCC[C@@H…`
CHEMBL397438	P0AD63	6.82	324.3 Da LogP -2.74 TPSA 93.5	✓ Ro5	✓ Clean	`C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](OCCC#N)CCC[…`
CHEMBL235951	P62593	6.77	275.1 Da LogP -1.17 TPSA 88.2	✓ Ro5	✓ Clean	`Nn1cn[n+](Cc2ccc3sc(B(O)O)cc3c2)c1`
CHEMBL355165	Q6W9J1	6.70	431.4 Da LogP -2.82 TPSA 120.4	✓ Ro5	✓ Clean	`O=C([O-])C1=C(/C=C/c2ccccn2)CS(=O)(=O)[C@@H]2/C…`
CHEMBL230332	P0AD63	6.69	327.4 Da LogP -1.85 TPSA 69.7	✓ Ro5	✓ Clean	`C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](OCCCC)CCC[C…`
CHEMBL396998	P0AD63	6.66	327.4 Da LogP -1.85 TPSA 69.7	✓ Ro5	✓ Clean	`C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](CCC[C@H]3OC…`
CHEMBL4114696	P0AD63	6.66	345.4 Da LogP 1.48 TPSA 93.1	✓ Ro5	✓ Clean	`COC(=O)C1/C(=C(/CCCc2ccccc2)C(=O)O)O[C@@H]2CC(=…`
CHEMBL4114757	P0AD63	6.66	357.4 Da LogP 1.08 TPSA 93.1	✓ Ro5	✓ Clean	`O=C/C(C/C=C/CO)=C1/O[C@@H]2CC(=O)N2C1C(=O)OCc1c…`
CHEMBL287670	P62593	6.64	279.3 Da LogP -4.54 TPSA 89.9	✓ Ro5	✓ Clean	`COC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C2[C@@…`
CHEMBL1573007	Q932Y6	6.61	323.1 Da LogP 0.82 TPSA 100.7	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(-c2ccccc2)c([As](=O)(O)O)c1`
CHEMBL235523	P62593	6.60	325.2 Da LogP 2.40 TPSA 69.6	✓ Ro5	✓ Clean	`CC(=O)c1ccc(NCc2ccc3sc(B(O)O)cc3c2)cc1`
CHEMBL396871	P62593	6.60	284.1 Da LogP 2.16 TPSA 49.7	✓ Ro5	✓ Clean	`OB(O)c1cc2cc(COc3ccccc3)ccc2s1`
CHEMBL396889	P62593	6.60	343.2 Da LogP 2.21 TPSA 71.0	✓ Ro5	Alert	`COc1ccc(NCc2ccc3sc(B(O)O)cc3c2)cc1OC`
CHEMBL396390	P62593	6.58	193.0 Da LogP 0.16 TPSA 66.5	✓ Ro5	✓ Clean	`Nc1ccc2sc(B(O)O)cc2c1`
CHEMBL230859	P0AD63	6.55	299.3 Da LogP -2.63 TPSA 69.7	✓ Ro5	✓ Clean	`C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](CCC[C@H]3OC…`

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
ZINC12341388	1.000	240.3 Da LogP 1.56 TPSA 40.6	✓ Ro5	Alert	`CN(C)/C=C1\C=C2C(=O)c3ccccc3N2C1=O`
ZINC12484272	1.000	231.3 Da LogP 2.49 TPSA 30.7	✓ Ro5	✓ Clean	`Sc1nnc(C2CC2)n1Cc1ccccc1`
ZINC1304221	1.000	458.2 Da LogP 3.38 TPSA 133.6	✓ Ro5	Alert	`O=C(O)c1[nH]c2ccc(Br)cc2c1CCN1C(=O)c2cccc([N+](…`
ZINC13682994	1.000	366.5 Da LogP 2.57 TPSA 73.8	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/[C@H]2CC=CCC2)…`
ZINC13682999	1.000	366.5 Da LogP 2.57 TPSA 73.8	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/[C@@H]2CC=CCC2…`
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(…`
ZINC14881288	1.000	494.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OCCCCC…`
ZINC1507907	1.000	368.8 Da LogP 3.36 TPSA 90.5	✓ Ro5	Alert	`O=C(O)c1[nH]c2ccc(Cl)cc2c1CCN1C(=O)c2ccccc2C1=O`
ZINC1870285	1.000	264.2 Da LogP 2.07 TPSA 66.8	✓ Ro5	✓ Clean	`O=P(O)(O)c1ccccc1OCc1ccccc1`
ZINC1912212740	1.000	272.4 Da LogP 3.07 TPSA 43.1	✓ Ro5	✓ Clean	`CCc1nnc(S)n1N=CC(C)=Cc1ccccc1`
ZINC2086	1.000	233.2 Da LogP -0.79 TPSA 91.8	✓ Ro5	✓ Clean	`CC1(C)[C@@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O`
ZINC2263458	1.000	369.4 Da LogP 3.83 TPSA 86.2	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccccc…`
ZINC2548423	1.000	233.2 Da LogP -0.79 TPSA 91.8	✓ Ro5	✓ Clean	`CC1(C)[C@H](C(=O)O)N2C(=O)C[C@@H]2S1(=O)=O`
ZINC336994	1.000	233.2 Da LogP -0.79 TPSA 91.8	✓ Ro5	✓ Clean	`CC1(C)[C@@H](C(=O)O)N2C(=O)C[C@@H]2S1(=O)=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(=…`
ZINC3794794	1.000	444.5 Da LogP -0.14 TPSA 163.2	1 viol.	Alert	`O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)…`
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…`
ZINC4028275	1.000	368.4 Da LogP 4.16 TPSA 89.9	✓ Ro5	Alert	`Cc1cc(OCc2cc(C(=O)O)oc2C)c2c3c(c(=O)oc2c1)CCCC3`
ZINC4042301	1.000	408.4 Da LogP 2.41 TPSA 137.0	✓ Ro5	Alert	`COc1ccc2[nH]c(C(=O)O)c(CCN3C(=O)c4ccc(C(=O)O)cc…`
ZINC4344383	1.000	288.3 Da LogP 4.27 TPSA 50.4	✓ Ro5	✓ Clean	`O=c1ccc2c(-c3ccccc3)c3ccc(O)cc3oc-2c1`
ZINC4812673	1.000	306.7 Da LogP 3.23 TPSA 114.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1c(Nc2ccc(O)cc2)cc(Cl)c2nonc12`
ZINC5683627	1.000	273.4 Da LogP 3.34 TPSA 30.7	✓ Ro5	✓ Clean	`Sc1nnc(-c2cccs2)n1Cc1ccccc1`
ZINC5753509	1.000	372.3 Da LogP 4.72 TPSA 39.9	✓ Ro5	✓ Clean	`Cn1c(S)nnc1-c1sccc1OCc1ccc(Cl)cc1Cl`
ZINC5898014	1.000	253.4 Da LogP 3.40 TPSA 30.7	✓ Ro5	✓ Clean	`CCCCn1c(S)nnc1-c1sccc1C`
ZINC6499142	1.000	389.4 Da LogP 3.39 TPSA 83.4	✓ Ro5	✓ Clean	`O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccn1)c1c…`
ZINC6499143	1.000	389.4 Da LogP 3.39 TPSA 83.4	✓ Ro5	✓ Clean	`O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccn1)c1cc…`
ZINC6535578	1.000	334.2 Da LogP 3.71 TPSA 57.7	✓ Ro5	✓ Clean	`Clc1ccc(CN(Cc2ccc(Cl)cc2)c2nn[nH]n2)cc1`
ZINC8818312	1.000	420.4 Da LogP 3.47 TPSA 102.1	✓ Ro5	✓ Clean	`COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2…`
ZINC8818313	1.000	420.4 Da LogP 3.47 TPSA 102.1	✓ Ro5	✓ Clean	`COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C…`
ZINC8877556	1.000	429.5 Da LogP 2.97 TPSA 106.3	✓ Ro5	✓ Clean	`Cc1c(C)c2c(OCC(=O)N3CCC[C@H]3C(=O)O)cc3c(c2oc1=…`
ZINC897244	1.000	233.2 Da LogP -0.79 TPSA 91.8	✓ Ro5	✓ Clean	`CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O`
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…`
ZINC43206319	0.977	348.4 Da LogP -1.14 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
ZINC79016947	0.977	348.4 Da LogP -1.14 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NC1CCNCC1)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O…`
ZINC79016957	0.977	348.4 Da LogP -1.14 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NC1CCNCC1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=…`
ZINC2110435	0.960	354.4 Da LogP 3.77 TPSA 89.9	✓ Ro5	Alert	`Cc1cc(OCc2cc(C(=O)O)oc2C)c2c3c(c(=O)oc2c1)CCC3`
ZINC2314465	0.889	388.2 Da LogP 1.14 TPSA 133.5	✓ Ro5	✓ Clean	`O=P(O)(O)c1ccccc1OCCCOc1ccccc1P(=O)(O)O`
ZINC2566639	0.852	374.2 Da LogP 0.75 TPSA 133.5	✓ Ro5	✓ Clean	`O=P(O)(O)c1ccccc1OCCOc1ccccc1P(=O)(O)O`
ZINC100186474	0.849	316.5 Da LogP 3.48 TPSA 45.8	✓ Ro5	Alert	`O=c1[nH]c2c(s1)[C@@H](c1cccnc1)[C@@H]1[C@@H](S2…`
ZINC100186477	0.849	316.5 Da LogP 3.48 TPSA 45.8	✓ Ro5	Alert	`O=c1[nH]c2c(s1)[C@H](c1cccnc1)[C@@H]1[C@@H](S2)…`
ZINC100186480	0.849	316.5 Da LogP 3.48 TPSA 45.8	✓ Ro5	Alert	`O=c1[nH]c2c(s1)[C@@H](c1cccnc1)[C@H]1[C@@H]3CC[…`
ZINC100186483	0.849	316.5 Da LogP 3.48 TPSA 45.8	✓ Ro5	Alert	`O=c1[nH]c2c(s1)[C@H](c1cccnc1)[C@H]1[C@@H]3CC[C…`
ZINC102836791	0.849	316.5 Da LogP 3.48 TPSA 45.8	✓ Ro5	Alert	`O=c1[nH]c2c(s1)[C@H](c1cccnc1)[C@H]1[C@H]3CC[C@…`
ZINC104075548	0.849	316.5 Da LogP 3.48 TPSA 45.8	✓ Ro5	Alert	`O=c1[nH]c2c(s1)[C@H](c1cccnc1)[C@@H]1[C@H]3CC[C…`
ZINC169688742	0.849	316.5 Da LogP 3.48 TPSA 45.8	✓ Ro5	Alert	`O=c1[nH]c2c(s1)[C@H](c1cccnc1)[C@H]1[C@H]3CC[C@…`
ZINC239403263	0.849	316.5 Da LogP 3.48 TPSA 45.8	✓ Ro5	Alert	`O=c1[nH]c2c(s1)[C@H](c1cccnc1)[C@@H]1[C@H]3CC[C…`
ZINC4040964	0.846	371.4 Da LogP 3.26 TPSA 83.4	✓ Ro5	✓ Clean	`O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccn1)c1cc…`
ZINC4040969	0.846	371.4 Da LogP 3.26 TPSA 83.4	✓ Ro5	✓ Clean	`O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccn1)c1c…`

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.