FAIRMol

NMT-TY0926

ID 211

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: [H]/N=c1\[nH]c(SC(C)C)nc(O)c1NS(=O)(=O)c1ccccc1N

Formula: C13H17N5O3S2 | MW: 355.44500000000005

LogP: 1.47827 | TPSA: 144.95000000000002

HBA/HBD: 7/5 | RotB: 5

InChIKey: GTTRFZAQIRIIDT-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Sulfide Clear highlight

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×5 Gatekeeper aromatic Ionizable base

Functional group

Primary amine Phenol Sulfonamide Sulfide

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.158940-
DOCK_BASE_INTER_RANK-1.165950-
DOCK_BASE_INTER_RANK-1.220630-
DOCK_BASE_INTER_RANK-1.251590-
DOCK_BASE_INTER_RANK-1.043560-
DOCK_BASE_INTER_RANK-1.056950-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID1-
DOCK_FINAL_RANK2.395767-
DOCK_FINAL_RANK1.540667-
DOCK_FINAL_RANK2.766266-
DOCK_FINAL_RANK4.220570-
DOCK_FINAL_RANK3.746678-
DOCK_FINAL_RANK3.480509-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.659727-
DOCK_MAX_CLASH_OVERLAP0.659789-
DOCK_MAX_CLASH_OVERLAP0.651693-
DOCK_MAX_CLASH_OVERLAP0.659655-
DOCK_MAX_CLASH_OVERLAP0.659759-
DOCK_MAX_CLASH_OVERLAP0.662405-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.505687-
DOCK_PRE_RANK2.720169-
DOCK_PRE_RANK3.428066-
DOCK_PRE_RANK2.362529-
DOCK_PRE_RANK4.186601-
DOCK_PRE_RANK3.696891-
DOCK_PRIMARY_POSE_ID389-
DOCK_PRIMARY_POSE_ID11208-
DOCK_PRIMARY_POSE_ID13893-
DOCK_PRIMARY_POSE_ID1724-
DOCK_PRIMARY_POSE_ID1050-
DOCK_PRIMARY_POSE_ID6365-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t17-
DOCK_RESIDUE_CONTACTSA:ARG97;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO93;A:THR54-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLY117;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:TRP25;A:TYR122;A:TYR34;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ARG331;A:ARG361;A:CYS375;A:GLY229;A:GLY376;A:HIS359;A:HIS428;A:ILE378;A:LEU332;A:LEU377;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362-
DOCK_SCAFFOLDN=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-22.194800-
DOCK_SCORE-26.545400-
DOCK_SCORE-25.553600-
DOCK_SCORE-25.140300-
DOCK_SCORE-29.453400-
DOCK_SCORE-28.422600-
DOCK_SCORE_INTER-26.655600-
DOCK_SCORE_INTER-26.816800-
DOCK_SCORE_INTER-24.309900-
DOCK_SCORE_INTER-24.001800-
DOCK_SCORE_INTER-28.074400-
DOCK_SCORE_INTER-28.786600-
DOCK_SCORE_INTER_KCAL-5.732734-
DOCK_SCORE_INTER_KCAL-6.875564-
DOCK_SCORE_INTER_KCAL-5.806322-
DOCK_SCORE_INTER_KCAL-6.366583-
DOCK_SCORE_INTER_KCAL-6.405085-
DOCK_SCORE_INTER_KCAL-6.705458-
DOCK_SCORE_INTER_NORM-1.165950-
DOCK_SCORE_INTER_NORM-1.220630-
DOCK_SCORE_INTER_NORM-1.158940-
DOCK_SCORE_INTER_NORM-1.251590-
DOCK_SCORE_INTER_NORM-1.043560-
DOCK_SCORE_INTER_NORM-1.056950-
DOCK_SCORE_INTRA1.102020-
DOCK_SCORE_INTRA1.807040-
DOCK_SCORE_INTRA-0.666763-
DOCK_SCORE_INTRA1.529070-
DOCK_SCORE_INTRA-0.830437-
DOCK_SCORE_INTRA-1.605790-
DOCK_SCORE_INTRA_KCAL0.431604-
DOCK_SCORE_INTRA_KCAL-0.383537-
DOCK_SCORE_INTRA_KCAL-0.159254-
DOCK_SCORE_INTRA_KCAL0.365212-
DOCK_SCORE_INTRA_KCAL0.263213-
DOCK_SCORE_INTRA_KCAL-0.198347-
DOCK_SCORE_INTRA_NORM0.047914-
DOCK_SCORE_INTRA_NORM-0.036106-
DOCK_SCORE_INTRA_NORM-0.028990-
DOCK_SCORE_INTRA_NORM0.066481-
DOCK_SCORE_INTRA_NORM0.078567-
DOCK_SCORE_INTRA_NORM-0.069817-
DOCK_SCORE_KCAL-6.004660-
DOCK_SCORE_KCAL-6.788624-
DOCK_SCORE_KCAL-6.340263-
DOCK_SCORE_KCAL-7.034827-
DOCK_SCORE_KCAL-5.301139-
DOCK_SCORE_KCAL-6.103375-
DOCK_SCORE_NORM-0.964990-
DOCK_SCORE_NORM-1.093060-
DOCK_SCORE_NORM-1.111030-
DOCK_SCORE_NORM-1.154150-
DOCK_SCORE_NORM-1.235760-
DOCK_SCORE_NORM-1.280580-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC13H17N5O3S2-
DOCK_SOURCE_FORMULAC13H17N5O3S2-
DOCK_SOURCE_FORMULAC13H17N5O3S2-
DOCK_SOURCE_FORMULAC13H17N5O3S2-
DOCK_SOURCE_FORMULAC13H17N5O3S2-
DOCK_SOURCE_FORMULAC13H17N5O3S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_LOGP1.478270-
DOCK_SOURCE_LOGP1.478270-
DOCK_SOURCE_LOGP1.478270-
DOCK_SOURCE_LOGP1.478270-
DOCK_SOURCE_LOGP1.235600-
DOCK_SOURCE_LOGP1.235600-
DOCK_SOURCE_MW355.445000-
DOCK_SOURCE_MW355.445000-
DOCK_SOURCE_MW355.445000-
DOCK_SOURCE_MW355.445000-
DOCK_SOURCE_MW355.445000-
DOCK_SOURCE_MW355.445000-
DOCK_SOURCE_NAMENMT-TY0926-
DOCK_SOURCE_NAMENMT-TY0926-
DOCK_SOURCE_NAMENMT-TY0926-
DOCK_SOURCE_NAMENMT-TY0926-
DOCK_SOURCE_NAMENMT-TY0926-
DOCK_SOURCE_NAMENMT-TY0926-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA144.950000-
DOCK_SOURCE_TPSA144.950000-
DOCK_SOURCE_TPSA144.950000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA144.950000-
DOCK_STRAIN_DELTA34.669293-
DOCK_STRAIN_DELTA32.819912-
DOCK_STRAIN_DELTA26.687720-
DOCK_STRAIN_DELTA26.074993-
DOCK_STRAIN_DELTA35.958412-
DOCK_STRAIN_DELTA25.624398-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT17-
DOCK_TARGETT03-
DOCK_TARGETT21-
DOCK_TARGETT10-
DOCK_TARGETT01-
EXACT_MASS355.0772814040001Da
FORMULAC13H17N5O3S2-
HBA7-
HBD5-
LOGP1.47827-
MOL_WEIGHT355.44500000000005g/mol
QED_SCORE0.3119170954670732-
ROTATABLE_BONDS5-
TPSA144.95000000000002A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T01 T01 selection_import_t01 1
native pose available
 1.5406671695454461 -26.5454 16 0.76 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.3957668288144665 -28.4226 10 0.48 - Best pose
T10 T10 selection_import_t10 1
native pose available
 2.766266459681756 -25.5536 11 0.65 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.4805093809073773 -25.1403 6 0.50 - Best pose
T03 T03 selection_import_t03 1
native pose available
 3.746677530903516 -29.4534 7 0.35 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.220570066123351 -22.1948 13 0.93 - Best pose
T01 — T01 1 poses · report selection_import_t01
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
389 1.5406671695454461 -1.22063 -26.5454 7 16 16 0.76 0.60 0.60 0.60 - no geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 26.7 Open pose
T02 — T02 1 poses · report selection_import_t02
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
372 2.3957668288144665 -1.16595 -28.4226 7 15 10 0.48 0.20 0.20 0.20 - no geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 25.6 Open pose
T10 — T10 1 poses · report selection_import_t10
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
269 2.766266459681756 -1.15894 -25.5536 13 12 11 0.65 0.38 0.36 0.45 - no geometry warning; 6 clashes; 2 protein clashes; high strain Δ 32.8 Open pose
T17 — T17 1 poses · report selection_import_t17
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
365 3.4805093809073773 -1.05695 -25.1403 14 16 6 0.50 0.00 0.00 0.00 - no geometry warning; 11 clashes; 2 protein clashes; high strain Δ 36.0 Open pose
T03 — T03 1 poses · report selection_import_t03
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
369 3.746677530903516 -1.25159 -29.4534 10 10 7 0.35 0.29 0.20 0.20 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 34.7 Open pose
T21 — T21 1 poses · report selection_import_t21
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
335 4.220570066123351 -1.04356 -22.1948 8 16 13 0.93 0.33 0.44 0.38 - no geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 26.1 Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
Loading…