FAIRMol

Z184977544

ID 2533

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

SMILES: Cc1ccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)c(O)c1

Formula: C18H17N3O4 | MW: 339.35100000000006

LogP: 1.7326199999999998 | TPSA: 104.19

HBA/HBD: 4/3 | RotB: 4

InChIKey: CXZGLFLNQFDSBJ-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Phenol

Ring system

Benzene ×2 Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.989145-
DOCK_BASE_INTER_RANK-1.260560-
DOCK_BASE_INTER_RANK-1.317130-
DOCK_BASE_INTER_RANK-1.052930-
DOCK_BASE_INTER_RANK-1.105610-
DOCK_BASE_INTER_RANK-1.297870-
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_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK1.416118-
DOCK_FINAL_RANK2.900325-
DOCK_FINAL_RANK2.318398-
DOCK_FINAL_RANK2.361478-
DOCK_FINAL_RANK1.384239-
DOCK_FINAL_RANK2.358570-
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:ALA341-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET781-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
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_OVERLAP0.612851-
DOCK_MAX_CLASH_OVERLAP0.612818-
DOCK_MAX_CLASH_OVERLAP0.612801-
DOCK_MAX_CLASH_OVERLAP0.653350-
DOCK_MAX_CLASH_OVERLAP0.612797-
DOCK_MAX_CLASH_OVERLAP0.653341-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.397381-
DOCK_PRE_RANK2.882764-
DOCK_PRE_RANK2.290728-
DOCK_PRE_RANK2.325997-
DOCK_PRE_RANK1.361286-
DOCK_PRE_RANK2.308798-
DOCK_PRIMARY_POSE_ID3920-
DOCK_PRIMARY_POSE_ID4593-
DOCK_PRIMARY_POSE_ID5276-
DOCK_PRIMARY_POSE_ID5959-
DOCK_PRIMARY_POSE_ID7985-
DOCK_PRIMARY_POSE_ID12744-
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_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t19-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;A:TYR98-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE55;B:PHE56;B:PRO88;B:SER86;B:THR180;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSC:ALA365;C:ARG287;C:CYS52;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_SCAFFOLDO=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CCn1cnc(=O)c2ccccc21)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CCn1cnc(=O)c2ccccc21)Nc1ccccc1-
DOCK_SCORE-24.122000-
DOCK_SCORE-33.720900-
DOCK_SCORE-34.782100-
DOCK_SCORE-26.484400-
DOCK_SCORE-24.951800-
DOCK_SCORE-36.873300-
DOCK_SCORE_INTER-24.728600-
DOCK_SCORE_INTER-31.514100-
DOCK_SCORE_INTER-32.928200-
DOCK_SCORE_INTER-26.323300-
DOCK_SCORE_INTER-27.640200-
DOCK_SCORE_INTER-32.446600-
DOCK_SCORE_INTER_KCAL-5.906327-
DOCK_SCORE_INTER_KCAL-7.527017-
DOCK_SCORE_INTER_KCAL-7.864769-
DOCK_SCORE_INTER_KCAL-6.287215-
DOCK_SCORE_INTER_KCAL-6.601751-
DOCK_SCORE_INTER_KCAL-7.749741-
DOCK_SCORE_INTER_NORM-0.989145-
DOCK_SCORE_INTER_NORM-1.260560-
DOCK_SCORE_INTER_NORM-1.317130-
DOCK_SCORE_INTER_NORM-1.052930-
DOCK_SCORE_INTER_NORM-1.105610-
DOCK_SCORE_INTER_NORM-1.297870-
DOCK_SCORE_INTRA0.602046-
DOCK_SCORE_INTRA-2.206800-
DOCK_SCORE_INTRA-1.853900-
DOCK_SCORE_INTRA-0.161102-
DOCK_SCORE_INTRA2.688330-
DOCK_SCORE_INTRA-4.426690-
DOCK_SCORE_INTRA_KCAL0.143796-
DOCK_SCORE_INTRA_KCAL-0.527085-
DOCK_SCORE_INTRA_KCAL-0.442797-
DOCK_SCORE_INTRA_KCAL-0.038479-
DOCK_SCORE_INTRA_KCAL0.642097-
DOCK_SCORE_INTRA_KCAL-1.057297-
DOCK_SCORE_INTRA_NORM0.024082-
DOCK_SCORE_INTRA_NORM-0.088272-
DOCK_SCORE_INTRA_NORM-0.074156-
DOCK_SCORE_INTRA_NORM-0.006444-
DOCK_SCORE_INTRA_NORM0.107533-
DOCK_SCORE_INTRA_NORM-0.177068-
DOCK_SCORE_KCAL-5.761443-
DOCK_SCORE_KCAL-8.054102-
DOCK_SCORE_KCAL-8.307565-
DOCK_SCORE_KCAL-6.325693-
DOCK_SCORE_KCAL-5.959638-
DOCK_SCORE_KCAL-8.807040-
DOCK_SCORE_NORM-0.964881-
DOCK_SCORE_NORM-1.348840-
DOCK_SCORE_NORM-1.391280-
DOCK_SCORE_NORM-1.059370-
DOCK_SCORE_NORM-0.998074-
DOCK_SCORE_NORM-1.474930-
DOCK_SCORE_RESTR0.004554-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000182-
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_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H17N3O4-
DOCK_SOURCE_FORMULAC18H17N3O4-
DOCK_SOURCE_FORMULAC18H17N3O4-
DOCK_SOURCE_FORMULAC18H17N3O4-
DOCK_SOURCE_FORMULAC18H17N3O4-
DOCK_SOURCE_FORMULAC18H17N3O4-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP1.732620-
DOCK_SOURCE_LOGP1.732620-
DOCK_SOURCE_LOGP1.732620-
DOCK_SOURCE_LOGP2.144920-
DOCK_SOURCE_LOGP1.732620-
DOCK_SOURCE_LOGP2.144920-
DOCK_SOURCE_MW339.351000-
DOCK_SOURCE_MW339.351000-
DOCK_SOURCE_MW339.351000-
DOCK_SOURCE_MW339.351000-
DOCK_SOURCE_MW339.351000-
DOCK_SOURCE_MW339.351000-
DOCK_SOURCE_NAMEZ184977544-
DOCK_SOURCE_NAMEZ184977544-
DOCK_SOURCE_NAMEZ184977544-
DOCK_SOURCE_NAMEZ184977544-
DOCK_SOURCE_NAMEZ184977544-
DOCK_SOURCE_NAMEZ184977544-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA104.190000-
DOCK_SOURCE_TPSA104.190000-
DOCK_SOURCE_TPSA104.190000-
DOCK_SOURCE_TPSA104.450000-
DOCK_SOURCE_TPSA104.190000-
DOCK_SOURCE_TPSA104.450000-
DOCK_STRAIN_DELTA14.789806-
DOCK_STRAIN_DELTA13.661159-
DOCK_STRAIN_DELTA21.961020-
DOCK_STRAIN_DELTA26.987065-
DOCK_STRAIN_DELTA18.432928-
DOCK_STRAIN_DELTA34.662151-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT12-
DOCK_TARGETT19-
EXACT_MASS339.12190602400005Da
FORMULAC18H17N3O4-
HBA4-
HBD3-
LOGP1.7326199999999998-
MOL_WEIGHT339.35100000000006g/mol
QED_SCORE0.629706369076808-
ROTATABLE_BONDS4-
TPSA104.19A^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
T12 T12 selection_import_t12 1
native pose available
 1.3842393497320211 -24.9518 16 1.00 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.4161180290319177 -24.122 13 0.62 - Best pose
T08 T08 selection_import_t08 1
native pose available
 2.3183982255942754 -34.7821 8 0.42 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.358570273815441 -36.8733 8 0.30 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.3614780804753868 -26.4844 18 0.86 - Best pose
T07 T07 selection_import_t07 1
native pose available
 2.9003254481956033 -33.7209 12 0.63 - Best pose
T12 — T12 1 poses · report selection_import_t12
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
533 1.3842393497320211 -1.10561 -24.9518 10 20 16 1.00 0.42 0.40 0.60 - no geometry warning; 11 clashes; 8 protein contact clashes Open pose
T06 — T06 1 poses · report selection_import_t06
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
534 1.4161180290319177 -0.989145 -24.122 4 15 13 0.62 0.00 0.00 0.00 - no geometry warning; 13 clashes; 6 protein contact clashes Open pose
T08 — T08 1 poses · report selection_import_t08
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
535 2.3183982255942754 -1.31713 -34.7821 9 10 8 0.42 0.50 0.40 0.40 - no geometry warning; 11 clashes; 2 protein clashes; 4 cofactor-context clashes; moderate strain Δ 22.0 Open pose
T19 — T19 1 poses · report selection_import_t19
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
543 2.358570273815441 -1.29787 -36.8733 10 19 8 0.30 0.17 0.40 0.25 - no geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 34.7 Open pose
T09 — T09 1 poses · report selection_import_t09
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
541 2.3614780804753868 -1.05293 -26.4844 8 18 18 0.86 0.43 0.50 0.50 - no geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 27.0 Open pose
T07 — T07 1 poses · report selection_import_t07
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
530 2.9003254481956033 -1.26056 -33.7209 4 15 12 0.63 0.00 0.00 0.40 - no geometry warning; 14 clashes; 2 protein clashes; 1 severe cofactor-context clash Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

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

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ADMET Profile

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

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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.
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