Protein profile

KP13_02957

Biotin carboxylase

Genome: KpKP13

Gene: accC AHE42415.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GTW5

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Amino acids 449

Annotations 7

Features 31

PDB binders 30

Druggability 0.564

Overview

Basic information about this protein and its source genome.

Accession: KP13_02957
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: accC AHE42415.1
Status: annotated
Amino acids: 449
Structure source: AlphaFold + ColabFold

6.3.4.14

GO:0016874 Catalysis of the joining of two molecules, or two groups within a single molecule, using the energy from the hydrolysis of ATP, a similar triphosphate, or a pH gradient. GO:0046872 Binding to a metal ion. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0004075 Catalysis of the reaction: ATP + biotin-carboxyl-carrier protein + CO2 = ADP + phosphate + carboxybiotin-carboxyl-carrier protein. GO:0006633 The chemical reactions and pathways resulting in the formation of a fatty acid, any of the aliphatic monocarboxylic acids that can be liberated by hydrolysis from naturally occurring fats and oils. Fatty acids are predominantly straight-chain acids of 4 to 24 carbon atoms, which may be saturated or unsaturated; branched fatty acids and hydroxy fatty acids also occur, and very long chain acids of over 30 carbons are found in waxes. GO:2001295 The chemical reactions and pathways resulting in the formation of malonyl-CoA, the S-malonyl derivative of coenzyme A.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 62.5
Human E-value: 6.92e-08
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 97.996
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 96.71

Selected Druggability evidence

AlphaFold / UniProt model

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 0.564

Structure A0A0H3GTW5

Pocket Pocket 4

P2Rank 0.96

Structure A0A0H3GTW5

Pocket Pocket 1

ColabFold model

FPocket 0.056 · Pocket 1

P2Rank 0.953 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 2043 / 4744 genomes with a hit

Normalized 0.431

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)

6.3.4.14

Gene Ontology (GO)

GO:0016874 Catalysis of the joining of two molecules, or two groups within a single molecule, using the energy from the hydrolysis of ATP, a similar triphosphate, or a pH gradient.
GO:0046872 Binding to a metal ion.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0004075 Catalysis of the reaction: ATP + biotin-carboxyl-carrier protein + CO2 = ADP + phosphate + carboxybiotin-carboxyl-carrier protein.
GO:0006633 The chemical reactions and pathways resulting in the formation of a fatty acid, any of the aliphatic monocarboxylic acids that can be liberated by hydrolysis from naturally occurring fats and oils. Fatty acids are predominantly straight-chain acids of 4 to 24 carbon atoms, which may be saturated or unsaturated; branched fatty acids and hydroxy fatty acids also occur, and very long chain acids of over 30 carbons are found in waxes.
GO:2001295 The chemical reactions and pathways resulting in the formation of malonyl-CoA, the S-malonyl derivative of coenzyme A.

Sequence Features

Domain/signature hits from InterPro and related databases.

31 records

Show feature table

Start	End	DB	Term	Name
1	447	NCBIfam	TIGR00514	acetyl-CoA carboxylase biotin carboxylase subunit
1	447	InterPro	IPR004549	Acetyl-CoA carboxylase, biotin carboxylase
132	203	Gene3D	G3DSA:3.30.1490.20	-
132	203	InterPro	IPR013815	ATP-grasp fold, subdomain 1
83	347	SUPERFAMILY	SSF56059	Glutathione synthetase ATP-binding domain-like
3	444	PANTHER	PTHR48095	PYRUVATE CARBOXYLASE SUBUNIT A
136	203	FunFam	G3DSA:3.30.1490.20:FF:000012	Biotin carboxylase
1	135	FunFam	G3DSA:3.30.470.20:FF:000023	Biotin carboxylase
336	441	Pfam	PF02785	Biotin carboxylase C-terminal domain
336	441	InterPro	IPR005482	Biotin carboxylase, C-terminal
1	110	Pfam	PF00289	Biotin carboxylase, N-terminal domain
1	110	InterPro	IPR005481	Biotin carboxylase-like, N-terminal domain
336	441	SMART	SM00878	Biotin_carb_C_2
154	168	ProSitePatterns	PS00866	Carbamoyl-phosphate synthase subdomain signature 1.
154	168	InterPro	IPR005479	Carbamoyl-phosphate synthetase large subunit-like, ATP-binding domain
204	444	Gene3D	G3DSA:3.30.470.20	-
286	293	ProSitePatterns	PS00867	Carbamoyl-phosphate synthase subdomain signature 2.
286	293	InterPro	IPR005479	Carbamoyl-phosphate synthetase large subunit-like, ATP-binding domain
115	323	Pfam	PF02786	Carbamoyl-phosphate synthase L chain, ATP binding domain
115	323	InterPro	IPR005479	Carbamoyl-phosphate synthetase large subunit-like, ATP-binding domain
331	444	SUPERFAMILY	SSF51246	Rudiment single hybrid motif
331	444	InterPro	IPR011054	Rudiment single hybrid motif
1	113	SUPERFAMILY	SSF52440	PreATP-grasp domain
1	113	InterPro	IPR016185	Pre-ATP-grasp domain superfamily
1	131	Gene3D	G3DSA:3.40.50.20	-
120	317	ProSiteProfiles	PS50975	ATP-grasp fold profile.
120	317	InterPro	IPR011761	ATP-grasp fold
204	444	FunFam	G3DSA:3.30.470.20:FF:000021	Biotin carboxylase
1	445	ProSiteProfiles	PS50979	Biotin carboxylation domain profile.
1	445	InterPro	IPR011764	Biotin carboxylation domain
1	131	FunFam	G3DSA:3.40.50.20:FF:000010	Propionyl-CoA carboxylase subunit alpha

3D Structure

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

Loading 3D structure...

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Structural evidence

0 + 2

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GTW5	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02957	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
6				0.008
9				0.0
14				0.0

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	Score	Probability
1	45.86	0.96
2	5.46	0.215
3	3.2	0.087
4	1.48	0.017

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
26				0.026
6				0.0
8				0.0
28				0.0

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	Score	Probability
1	43.15	0.953
2	2.1	0.04
3	1.34	0.013

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.

180 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
3PY	4MFE	Q2K340	104.1 Da LogP -1.37 TPSA 74.6	✓ Ro5	✓ Clean	`C(C(=O)C(=O)O)O`
ACP	4MV8	P43873	505.2 Da LogP -1.52 TPSA 269.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
AGS	2QF7	Q2K340	523.2 Da LogP -1.51 TPSA 262.1	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ANP	3OUU	Q0P8W7	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
BPV	4MIM	Q2K340	167.0 Da LogP 0.03 TPSA 54.4	✓ Ro5	✓ Clean	`C(C(=O)C(=O)O)Br`
BTI	3TW6	Q2K340	228.3 Da LogP 0.91 TPSA 58.2	✓ Ro5	✓ Clean	`C1[C@H]2[C@@H]([C@@H](S1)CCCCC=O)NC(=O)N2`
BYT	4M6V	Q2K340	372.5 Da LogP 0.41 TPSA 133.6	✓ Ro5	✓ Clean	`C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C…`
CAC	3OUU	Q0P8W7	137.0 Da LogP -0.52 TPSA 40.1	✓ Ro5	✓ Clean	`C[As](=O)(C)[O-]`
JZK	3JZF	P24182	396.9 Da LogP 4.98 TPSA 72.9	✓ Ro5	✓ Clean	`c1ccc(c(c1)CNc2nc3cc(ccc3n2CC4CCCCC4)C(=O)N)Cl`
JZL	3JZI	P24182	442.0 Da LogP 3.92 TPSA 119.2	✓ Ro5	✓ Clean	`c1ccc(c(c1)CNc2nc3cc(cc(c3n2C[C@@H]4CCCCC[C@@H]…`
L21	2W6Z	P24182	203.2 Da LogP 1.33 TPSA 69.6	✓ Ro5	✓ Clean	`CC(=CCn1cnc(c-2ncnc12)N)C`
L22	2W70	P24182	193.2 Da LogP 0.76 TPSA 90.7	✓ Ro5	✓ Clean	`c1cnc(nc1c2csc(n2)N)N`
L23	2W71	P24182	334.2 Da LogP 3.59 TPSA 69.6	✓ Ro5	✓ Clean	`Cc1nc(cn1Cc2c(cccc2Cl)Cl)c3ccnc(n3)N`
MLT	3OUZ	Q0P8W7	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)C(=O)O`
MQM	6OI9	P24182	389.3 Da LogP 3.37 TPSA 94.0	✓ Ro5	✓ Clean	`c1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4CC[C@H](C4)CN)N…`
MQV	6OI8	P43873	429.9 Da LogP 3.38 TPSA 106.8	✓ Ro5	✓ Clean	`c1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4C[C@@H]5[C@H](C…`
MV4	6OJH	P43873	356.4 Da LogP 2.96 TPSA 94.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)cccc2c3cc4cnc(nc4nc3N5CC[C@H](C5)N)N`
OA1	2W6M	P24182	267.1 Da LogP 2.25 TPSA 69.1	✓ Ro5	✓ Clean	`c1cc(cc(c1)Br)C(=O)c2cnc(o2)N`
OA2	2W6N	P24182	307.4 Da LogP 3.10 TPSA 72.4	✓ Ro5	✓ Clean	`c1ccc(cc1)CN(Cc2ccccc2)C(=O)c3cnc(o3)N`
OA3	2W6O	P24182	191.2 Da LogP 1.21 TPSA 68.9	✓ Ro5	✓ Clean	`CC1(Cc2c(c(ncn2)N)C(=O)C1)C`
OA4	2W6P	P24182	250.3 Da LogP 2.77 TPSA 77.8	✓ Ro5	✓ Clean	`Cc1c(ccc2c1c(nc(n2)N)N)c3ccccc3`
OA5	2W6Q	P24182	247.3 Da LogP 0.49 TPSA 109.2	✓ Ro5	✓ Clean	`c1ccc(cc1)OCCOc2nc(nc(n2)N)N`
OXL	4MFD	Q2K340	88.0 Da LogP -3.51 TPSA 80.3	✓ Ro5	✓ Clean	`C(=O)(C(=O)[O-])[O-]`
PAE	3TW6	Q2K340	140.0 Da LogP -0.75 TPSA 94.8	✓ Ro5	✓ Clean	`C(C(=O)O)P(=O)(O)O`
PCT	4MV6	P43873	139.0 Da LogP -1.35 TPSA 100.6	✓ Ro5	✓ Clean	`C(C(=O)N)P(=O)(O)O`
PPF	4MV7	P43873	126.0 Da LogP -0.16 TPSA 94.8	✓ Ro5	✓ Clean	`C(=O)(O)P(=O)(O)O`
PYR	4JX5	Q2K340	88.1 Da LogP -0.34 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)C(=O)O`
SRT	3OUZ	Q0P8W7	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@H]([C@H](C(=O)O)O)(C(=O)O)O`
TLA	3OUZ	Q0P8W7	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@@H]([C@H](C(=O)O)O)(C(=O)O)O`
Y7Y	4RZQ	P43873	316.4 Da LogP 1.36 TPSA 84.9	✓ Ro5	✓ Clean	`COC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)N(C(=O)N2)C(=…`

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
CHEMBL4875701	Q13085	9.52	730.8 Da LogP 3.46 TPSA 165.6	2 viol.	✓ Clean	`COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)NS(=O)…`
CHEMBL5918349	Q13085	9.33	671.8 Da LogP 4.38 TPSA 159.9	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)…`
CHEMBL3407547	Q13085	9.30	569.6 Da LogP 3.95 TPSA 135.0	2 viol.	✓ Clean	`COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2…`
CHEMBL5923261	Q13085	9.20	646.7 Da LogP 3.20 TPSA 163.2	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)…`
CHEMBL5768893	Q13085	9.17	649.8 Da LogP 5.10 TPSA 146.0	3 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)…`
CHEMBL5814783	Q13085	9.17	595.7 Da LogP 4.56 TPSA 135.0	2 viol.	✓ Clean	`COc1ccccc1[C@H](Cn1c(=O)n([C@H]2C[C@@](C)(C(=O)…`
CHEMBL5840411	Q13085	9.16	581.6 Da LogP 4.17 TPSA 135.0	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C2CC(C(=O)O)C2)c(=O)c2c(C…`
CHEMBL5986273	Q13085	9.15	636.7 Da LogP 4.18 TPSA 146.1	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)…`
CHEMBL5788250	Q13085	9.09	672.8 Da LogP 3.44 TPSA 163.2	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)…`
CHEMBL5963413	Q13085	9.06	637.8 Da LogP 5.10 TPSA 146.0	3 viol.	✓ Clean	`CCC1(O)C[C@H]2C[C@@H](OC(Cn3c(=O)n(C(C)(C)C(=O)…`
CHEMBL5991352	Q13085	9.06	633.7 Da LogP 4.83 TPSA 144.2	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(-c2ccc(C(=O)O)cc2OC)c(=O)…`
CHEMBL5900123	Q13085	9.05	677.7 Da LogP 5.26 TPSA 146.0	3 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)…`
CHEMBL5856218	Q13085	9.04	610.7 Da LogP 3.79 TPSA 146.1	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)…`
CHEMBL5769140	Q13085	9.03	609.7 Da LogP 4.32 TPSA 146.0	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)…`
CHEMBL4859704	Q13085	9.00	712.8 Da LogP 4.40 TPSA 161.0	2 viol.	✓ Clean	`COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)NS(=O)(=O…`
CHEMBL4861716	Q13085	9.00	710.8 Da LogP 3.08 TPSA 165.6	2 viol.	✓ Clean	`COc1ccccc1[C@H](Cn1c(=O)n(C2(C(=O)NS(=O)(=O)C3(…`
CHEMBL4864719	Q13085	9.00	712.9 Da LogP 3.32 TPSA 165.6	2 viol.	✓ Clean	`COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)NS(=O)(=O…`
CHEMBL4875627	Q13085	9.00	698.8 Da LogP 4.22 TPSA 161.0	2 viol.	✓ Clean	`COc1ccccc1[C@H](Cn1c(=O)n([C@H](C)C(=O)NS(=O)(=…`
CHEMBL5997686	Q13085	9.00	595.7 Da LogP 4.56 TPSA 135.0	2 viol.	✓ Clean	`COc1ccccc1[C@H](Cn1c(=O)n([C@H]2C[C@](C)(C(=O)O…`
CHEMBL5922268	Q13085	8.95	606.7 Da LogP 3.93 TPSA 118.0	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C2CN(C(=O)C3CC3)C2)c(=O)c…`
CHEMBL5791009	Q13085	8.92	597.6 Da LogP 3.68 TPSA 144.2	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)…`
CHEMBL5926678	Q13085	8.91	651.7 Da LogP 3.44 TPSA 130.5	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C2CN(C(=O)N3CCOCC3)C2)c(=…`
CHEMBL4777068	Q13085	8.89	509.6 Da LogP 5.08 TPSA 103.3	2 viol.	✓ Clean	`CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccc…`
CHEMBL5435853	Q13085	8.89	471.0 Da LogP 5.33 TPSA 79.0	1 viol.	✓ Clean	`Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nc(C(C)(C)C)sc2C3…`
CHEMBL6057395	Q13085	8.87	630.7 Da LogP 3.34 TPSA 135.1	2 viol.	✓ Clean	`CCS(=O)(=O)N1CC(n2c(=O)c3c(C)c(-c4ncco4)sc3n(CC…`
CHEMBL5757590	Q13085	8.85	634.7 Da LogP 4.22 TPSA 169.8	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)…`
CHEMBL5889718	Q13085	8.85	623.7 Da LogP 4.71 TPSA 146.0	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)…`
CHEMBL5890205	Q13085	8.85	629.7 Da LogP 5.60 TPSA 125.8	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)…`
CHEMBL6039150	Q13085	8.83	621.6 Da LogP 4.96 TPSA 135.0	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(-c2cccc(C(=O)O)c2F)c(=O)c…`
CHEMBL5972844	Q13085	8.81	625.7 Da LogP 3.29 TPSA 166.2	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)…`
CHEMBL5996648	Q13085	8.81	648.7 Da LogP 4.61 TPSA 169.8	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)…`
CHEMBL5955418	Q13085	8.80	603.7 Da LogP 4.82 TPSA 135.0	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(-c2cccc(C(=O)O)c2)c(=O)c2…`
CHEMBL6036168	Q13085	8.79	618.7 Da LogP 5.10 TPSA 149.6	3 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)…`
CHEMBL5894721	Q13085	8.77	632.7 Da LogP 3.55 TPSA 146.7	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C2CN(C(=O)c3ncc[nH]3)C2)c…`
CHEMBL5981528	Q13085	8.75	595.7 Da LogP 4.20 TPSA 135.0	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)…`
CHEMBL2419600	Q13085	8.74	474.6 Da LogP 3.97 TPSA 92.2	✓ Ro5	✓ Clean	`CCCNc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc…`
CHEMBL6035070	Q13085	8.69	616.7 Da LogP 2.95 TPSA 135.1	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C2CN(S(C)(=O)=O)C2)c(=O)c…`
CHEMBL5978246	Q13085	8.67	633.7 Da LogP 4.83 TPSA 144.2	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(-c2cccc(C(=O)O)c2OC)c(=O)…`
CHEMBL2323626	Q13085	8.66	445.6 Da LogP 4.28 TPSA 80.1	✓ Ro5	✓ Clean	`CNc1ccc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C…`
CHEMBL4792495	Q13085	8.65	508.6 Da LogP 5.80 TPSA 77.3	2 viol.	✓ Clean	`Cc1ccc(-c2cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)…`
CHEMBL5748936	Q13085	8.65	611.7 Da LogP 5.30 TPSA 125.8	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)…`
CHEMBL5981387	Q13085	8.65	580.7 Da LogP 3.54 TPSA 118.0	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C2CN(C(C)=O)C2)c(=O)c2c(C…`
CHEMBL5917676	Q13085	8.63	643.7 Da LogP 4.23 TPSA 130.9	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C2CN(C(=O)c3ccccn3)C2)c(=…`
CHEMBL5807861	Q13085	8.57	559.6 Da LogP 3.70 TPSA 132.8	1 viol.	✓ Clean	`CCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=…`
CHEMBL4777090	Q13085	8.56	537.7 Da LogP 5.56 TPSA 80.6	2 viol.	✓ Clean	`CN(C)c1ccc(-c2cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C…`
CHEMBL6057599	Q13085	8.55	538.6 Da LogP 3.28 TPSA 109.8	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C2CNC2)c(=O)c2c(C)c(-c3nc…`
CHEMBL4557289	Q13085	8.52	565.6 Da LogP 5.69 TPSA 111.0	2 viol.	✓ Clean	`COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)…`
CHEMBL5831838	Q13085	8.51	603.7 Da LogP 4.82 TPSA 135.0	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(-c2ccc(C(=O)O)cc2)c(=O)c2…`
CHEMBL4793476	Q13085	8.50	524.6 Da LogP 5.50 TPSA 86.6	2 viol.	✓ Clean	`COc1ccc(-c2cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C…`
CHEMBL3699916	Q13085	8.47	486.6 Da LogP 4.11 TPSA 92.2	✓ Ro5	✓ Clean	`CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccc(N…`
CHEMBL4750081	Q13085	8.45	554.6 Da LogP 5.51 TPSA 95.8	2 viol.	✓ Clean	`COc1ccc(-c2cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C…`
CHEMBL5793910	Q13085	8.36	559.6 Da LogP 3.70 TPSA 132.8	1 viol.	✓ Clean	`CCOc1ccc(F)cc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2…`
CHEMBL6045817	Q13085	8.35	642.7 Da LogP 4.83 TPSA 118.0	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C2CN(C(=O)c3ccccc3)C2)c(=…`
CHEMBL2323628	Q13085	8.30	432.5 Da LogP 4.07 TPSA 77.3	✓ Ro5	✓ Clean	`COc1ccc2ncc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C…`
CHEMBL2419589	Q13085	8.30	460.6 Da LogP 3.21 TPSA 83.4	✓ Ro5	✓ Clean	`CN(C)c1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)n…`
CHEMBL5754378	Q13085	8.26	594.7 Da LogP 3.89 TPSA 140.8	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C2(C(N)=O)CCCC2)c(=O)c2c(…`
CHEMBL5769215	Q13085	8.26	579.5 Da LogP 3.81 TPSA 109.0	1 viol.	✓ Clean	`COc1ccccc1[C@H](Cn1c(=O)n(C2(C(=O)O)CC2)c(=O)c2…`
CHEMBL5811709	Q13085	8.26	595.7 Da LogP 4.49 TPSA 135.0	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C2(C(=O)O)CCCC2)c(=O)c2c(…`
CHEMBL5815199	Q13085	8.26	566.6 Da LogP 3.11 TPSA 140.8	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C2(C(N)=O)CC2)c(=O)c2c(C)…`
CHEMBL5838964	Q13085	8.26	580.7 Da LogP 3.50 TPSA 140.8	2 viol.	✓ Clean	`COc1ccccc1[C@H](Cn1c(=O)n(C2(CC(N)=O)CC2)c(=O)c…`
CHEMBL5852036	Q13085	8.26	580.7 Da LogP 3.37 TPSA 126.8	2 viol.	✓ Clean	`CNC(=O)C1(n2c(=O)c3c(C)c(-c4ncco4)sc3n(CC(OC3CC…`
CHEMBL5890597	Q13085	8.26	580.7 Da LogP 3.50 TPSA 140.8	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C2(C(N)=O)CCC2)c(=O)c2c(C…`
CHEMBL5898715	Q13085	8.26	594.7 Da LogP 3.76 TPSA 126.8	2 viol.	✓ Clean	`CNC(=O)C1(n2c(=O)c3c(C)c(-c4ncco4)sc3n(CC(OC3CC…`
CHEMBL5935454	Q13085	8.26	593.5 Da LogP 4.20 TPSA 109.0	1 viol.	✓ Clean	`COc1ccccc1[C@H](Cn1c(=O)n(C2(C(=O)O)CCC2)c(=O)c…`
CHEMBL5948185	Q13085	8.26	594.7 Da LogP 3.76 TPSA 126.8	2 viol.	✓ Clean	`CNC(=O)CC1(n2c(=O)c3c(C)c(-c4ncco4)sc3n(C[C@H](…`
CHEMBL5977720	Q13085	8.26	608.7 Da LogP 4.15 TPSA 126.8	2 viol.	✓ Clean	`CNC(=O)C1(n2c(=O)c3c(C)c(-c4ncco4)sc3n(CC(OC3CC…`
CHEMBL6041388	Q13085	8.26	625.7 Da LogP 5.21 TPSA 124.0	3 viol.	✓ Clean	`COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)OC(C)(C)C…`
CHEMBL6052720	Q13085	8.26	606.5 Da LogP 3.87 TPSA 100.8	1 viol.	✓ Clean	`CNC(=O)CC1(n2c(=O)c3c(C)c(Br)sc3n(C[C@H](OC3CCO…`
CHEMBL2419598	Q13085	8.25	446.6 Da LogP 3.19 TPSA 92.2	✓ Ro5	✓ Clean	`CNc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C…`
CHEMBL4784855	Q13085	8.25	573.5 Da LogP 6.26 TPSA 77.3	2 viol.	✓ Clean	`CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccc…`
CHEMBL3699893	Q13085	8.24	446.6 Da LogP 3.76 TPSA 76.5	✓ Ro5	✓ Clean	`COc1cccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3…`
CHEMBL4795824	Q13085	8.22	494.6 Da LogP 5.49 TPSA 77.3	1 viol.	✓ Clean	`CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccc…`
CHEMBL3699914	Q13085	8.21	474.6 Da LogP 3.97 TPSA 92.2	✓ Ro5	✓ Clean	`CC(C)Nc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)…`
CHEMBL4746597	Q13085	8.21	529.0 Da LogP 6.15 TPSA 77.3	2 viol.	✓ Clean	`CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccc…`
CHEMBL3699929	Q13085	8.19	514.6 Da LogP 4.12 TPSA 92.2	1 viol.	✓ Clean	`CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccc(N…`
CHEMBL5843569	Q13085	8.19	577.6 Da LogP 3.65 TPSA 132.8	1 viol.	✓ Clean	`Cc1c(C#N)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H…`
CHEMBL6001176	Q13085	8.16	651.7 Da LogP 3.18 TPSA 141.5	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C2CN(C(=O)N3CC(C)(O)C3)C2…`
CHEMBL2419593	Q13085	8.15	439.9 Da LogP 3.73 TPSA 83.0	✓ Ro5	✓ Clean	`CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4c(Cl)…`
CHEMBL3699881	Q13085	8.13	449.6 Da LogP 3.40 TPSA 92.2	✓ Ro5	✓ Clean	`COc1ccc(C)c2[nH]c(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)…`
CHEMBL3699913	Q13085	8.12	472.6 Da LogP 3.72 TPSA 92.2	✓ Ro5	✓ Clean	`CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccc(N…`
CHEMBL5794375	Q13085	8.12	568.7 Da LogP 3.53 TPSA 137.8	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)…`
CHEMBL4753907	Q13085	8.11	515.6 Da LogP 4.34 TPSA 108.6	1 viol.	✓ Clean	`CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3cc(-c4ccc(C(=O…`
CHEMBL5898175	Q13085	8.10	621.6 Da LogP 4.96 TPSA 135.0	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(-c2cc(C(=O)O)ccc2F)c(=O)c…`
CHEMBL6045243	Q13085	8.10	577.6 Da LogP 3.65 TPSA 132.8	1 viol.	✓ Clean	`Cc1c(C#N)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2CC(OC…`
CHEMBL3699886	Q13085	8.08	455.0 Da LogP 3.44 TPSA 95.9	✓ Ro5	✓ Clean	`Cc1cc(C(=O)N2CCC3(CC2)Cc2cn(C(C)(C)C)nc2C(=O)N3…`
CHEMBL3699875	Q13085	8.07	446.6 Da LogP 3.76 TPSA 76.5	✓ Ro5	✓ Clean	`COc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C…`
CHEMBL5789836	Q13085	8.06	573.6 Da LogP 5.10 TPSA 97.7	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C2CC(F)(F)C2)c(=O)c2c(C)c…`
CHEMBL5996905	Q13085	8.06	679.8 Da LogP 3.52 TPSA 158.6	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C2CN(C(=O)N3CC(C)(C(=O)O)…`
CHEMBL3699918	Q13085	8.05	460.6 Da LogP 3.58 TPSA 92.2	✓ Ro5	✓ Clean	`CCNc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3…`
CHEMBL3699930	Q13085	8.05	510.6 Da LogP 4.21 TPSA 92.2	1 viol.	✓ Clean	`CC(F)(F)CNc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(…`
CHEMBL4800274	Q13085	8.03	512.6 Da LogP 5.63 TPSA 77.3	2 viol.	✓ Clean	`CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccc…`
CHEMBL2419596	Q13085	8.00	447.5 Da LogP 3.16 TPSA 89.4	✓ Ro5	✓ Clean	`COc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C…`
CHEMBL2323629	Q13085	7.96	433.5 Da LogP 3.10 TPSA 114.1	✓ Ro5	✓ Clean	`CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]c(C(N)…`
CHEMBL2419594	Q13085	7.96	440.9 Da LogP 3.13 TPSA 95.9	✓ Ro5	✓ Clean	`CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3cnc4c(Cl)…`
CHEMBL2419597	Q13085	7.96	447.5 Da LogP 3.16 TPSA 89.3	✓ Ro5	✓ Clean	`COc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3…`
CHEMBL4791989	Q13085	7.95	495.6 Da LogP 4.89 TPSA 90.2	✓ Ro5	✓ Clean	`CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccn…`
CHEMBL5810229	Q13085	7.94	527.6 Da LogP 3.17 TPSA 132.8	1 viol.	✓ Clean	`COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2…`
CHEMBL5826405	Q13085	7.94	582.6 Da LogP 3.01 TPSA 146.1	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)…`
CHEMBL6048599	Q13085	7.93	633.7 Da LogP 4.83 TPSA 144.2	2 viol.	✓ Clean	`COc1ccccc1C(Cn1c(=O)n(-c2cc(C(=O)O)ccc2OC)c(=O)…`
CHEMBL2323627	Q13085	7.92	417.5 Da LogP 3.65 TPSA 94.1	✓ Ro5	✓ Clean	`CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3ccc4ccc(N)nc4c…`

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
ZINC13542455	1.000	372.5 Da LogP 0.41 TPSA 133.5	✓ Ro5	✓ Clean	`N[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@…`
ZINC2209	1.000	203.2 Da LogP 1.33 TPSA 69.6	✓ Ro5	✓ Clean	`CC(C)=CCn1cnc(N)c2ncnc1-2`
ZINC2557486	1.000	334.2 Da LogP 3.59 TPSA 69.6	✓ Ro5	✓ Clean	`Cc1nc(-c2ccnc(N)n2)cn1Cc1c(Cl)cccc1Cl`
ZINC3962830	1.000	485.6 Da LogP 4.17 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(c1c2ccccc2cc2ccccc12)N1CCC(N2CCC[C@@H](C(=O…`
ZINC4096827	1.000	372.5 Da LogP 0.41 TPSA 133.5	✓ Ro5	✓ Clean	`N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C…`
ZINC71756253	1.000	372.5 Da LogP 0.41 TPSA 133.5	✓ Ro5	✓ Clean	`N[C@H](CCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]…`
ZINC71756255	1.000	372.5 Da LogP 0.41 TPSA 133.5	✓ Ro5	✓ Clean	`N[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@…`
ZINC71756256	1.000	372.5 Da LogP 0.41 TPSA 133.5	✓ Ro5	✓ Clean	`N[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H…`
ZINC71756257	1.000	372.5 Da LogP 0.41 TPSA 133.5	✓ Ro5	✓ Clean	`N[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@…`
ZINC8662766	1.000	485.6 Da LogP 4.17 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(c1c2ccccc2cc2ccccc12)N1CCC(N2CCC[C@H](C(=O)…`
ZINC208820459	0.868	371.5 Da LogP 0.86 TPSA 140.3	1 viol.	✓ Clean	`N=C(O)[C@H](N)CCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=…`
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(=…`
ZINC149461335	0.849	371.5 Da LogP -0.19 TPSA 139.3	✓ Ro5	✓ Clean	`NC(=O)[C@H](N)CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(…`
ZINC4899883	0.849	371.5 Da LogP -0.19 TPSA 139.3	✓ Ro5	✓ Clean	`NC(=O)[C@@H](N)CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC…`
ZINC504704915	0.849	371.5 Da LogP -0.19 TPSA 139.3	✓ Ro5	✓ Clean	`NC(=O)[C@H](N)CCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=…`
ZINC504704916	0.849	371.5 Da LogP -0.19 TPSA 139.3	✓ Ro5	✓ Clean	`NC(=O)[C@H](N)CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(…`
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…`
ZINC149304428	0.769	343.4 Da LogP 1.08 TPSA 107.5	✓ Ro5	✓ Clean	`O=C(O)CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H…`
ZINC228146714	0.769	314.5 Da LogP 0.57 TPSA 96.2	✓ Ro5	✓ Clean	`NCCCCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]21`
ZINC228146725	0.769	314.5 Da LogP 0.57 TPSA 96.2	✓ Ro5	✓ Clean	`NCCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21`
ZINC95628810	0.769	314.5 Da LogP 0.57 TPSA 96.2	✓ Ro5	✓ Clean	`NCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21`
ZINC95628811	0.769	314.5 Da LogP 0.57 TPSA 96.2	✓ Ro5	✓ Clean	`NCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12`
ZINC4096224	0.768	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…`
ZINC12503850	0.763	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141161066	0.763	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141163786	0.763	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC4228246	0.763	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O…`
ZINC65734845	0.755	342.5 Da LogP 1.35 TPSA 96.2	✓ Ro5	✓ Clean	`NCCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21`

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.