FAIRMol

OHD_TB2021_33

ID 1405

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

SMILES: Nc1ncnc2c1ncn2[C@H](COCc1ccccc1)COCP(=O)(O)O

Formula: C16H20N5O5P | MW: 393.3400000000001

LogP: 1.3181999999999998 | TPSA: 145.61

HBA/HBD: 7/3 | RotB: 9

InChIKey: UCRUWXVXOMIVKX-CYBMUJFWSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×4 H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic Ionizable base

Functional group

Primary amine Phosphate Phosphonate ×2 Ether ×2

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.031980-
DOCK_BASE_INTER_RANK-0.856392-
DOCK_BASE_INTER_RANK-1.159110-
DOCK_BASE_INTER_RANK-1.315840-
DOCK_BASE_INTER_RANK-0.820205-
DOCK_BASE_INTER_RANK-1.116120-
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_COUNT11.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK3.503455-
DOCK_FINAL_RANK1.853748-
DOCK_FINAL_RANK2.309636-
DOCK_FINAL_RANK1.867027-
DOCK_FINAL_RANK4.133501-
DOCK_FINAL_RANK3.212918-
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:ALA241-
DOCK_IFP::A:ALA301-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA481-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN1661-
DOCK_IFP::A:GLN1661-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY151-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE1821-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU311-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU511-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
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:PHE1711-
DOCK_IFP::A:PHE2331-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL491-
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_OVERLAP0.739567-
DOCK_MAX_CLASH_OVERLAP0.739934-
DOCK_MAX_CLASH_OVERLAP0.739424-
DOCK_MAX_CLASH_OVERLAP0.739882-
DOCK_MAX_CLASH_OVERLAP0.739913-
DOCK_MAX_CLASH_OVERLAP0.739966-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.454570-
DOCK_PRE_RANK1.779344-
DOCK_PRE_RANK2.272590-
DOCK_PRE_RANK1.804232-
DOCK_PRE_RANK4.058398-
DOCK_PRE_RANK3.108510-
DOCK_PRIMARY_POSE_ID1417-
DOCK_PRIMARY_POSE_ID3440-
DOCK_PRIMARY_POSE_ID4112-
DOCK_PRIMARY_POSE_ID4803-
DOCK_PRIMARY_POSE_ID11572-
DOCK_PRIMARY_POSE_ID14266-
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_t03-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ARG97;A:ASP52;A:GLY157;A:ILE182;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLN166;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL164-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLN166;A:GLY205;A:LEU208;A:LEU209;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ASP116;A:GLU18;A:GLY13;A:GLY15;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:TRP21;A:TYR110-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA30;A:ALA40;A:ALA48;A:ASN41;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:LEU31;A:LEU39;A:LEU51;A:LYS26;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDc1ccc(COCCn2cnc3cncnc32)cc1-
DOCK_SCAFFOLDc1ccc(COCCn2cnc3cncnc32)cc1-
DOCK_SCAFFOLDc1ccc(COCCn2cnc3cncnc32)cc1-
DOCK_SCAFFOLDc1ccc(COCCn2cnc3cncnc32)cc1-
DOCK_SCAFFOLDc1ccc(COCCn2cnc3cncnc32)cc1-
DOCK_SCAFFOLDc1ccc(COCCn2cnc3cncnc32)cc1-
DOCK_SCORE-20.733600-
DOCK_SCORE-19.294700-
DOCK_SCORE-18.080400-
DOCK_SCORE-27.510700-
DOCK_SCORE-24.311300-
DOCK_SCORE-28.750200-
DOCK_SCORE_INTER-27.863400-
DOCK_SCORE_INTER-23.122600-
DOCK_SCORE_INTER-31.295900-
DOCK_SCORE_INTER-35.527600-
DOCK_SCORE_INTER-22.145500-
DOCK_SCORE_INTER-30.135100-
DOCK_SCORE_INTER_KCAL-6.655062-
DOCK_SCORE_INTER_KCAL-5.522741-
DOCK_SCORE_INTER_KCAL-7.474901-
DOCK_SCORE_INTER_KCAL-8.485625-
DOCK_SCORE_INTER_KCAL-5.289364-
DOCK_SCORE_INTER_KCAL-7.197648-
DOCK_SCORE_INTER_NORM-1.031980-
DOCK_SCORE_INTER_NORM-0.856392-
DOCK_SCORE_INTER_NORM-1.159110-
DOCK_SCORE_INTER_NORM-1.315840-
DOCK_SCORE_INTER_NORM-0.820205-
DOCK_SCORE_INTER_NORM-1.116120-
DOCK_SCORE_INTRA7.129780-
DOCK_SCORE_INTRA3.827900-
DOCK_SCORE_INTRA13.215500-
DOCK_SCORE_INTRA8.016860-
DOCK_SCORE_INTRA-2.165800-
DOCK_SCORE_INTRA1.384910-
DOCK_SCORE_INTRA_KCAL1.702919-
DOCK_SCORE_INTRA_KCAL0.914279-
DOCK_SCORE_INTRA_KCAL3.156469-
DOCK_SCORE_INTRA_KCAL1.914795-
DOCK_SCORE_INTRA_KCAL-0.517293-
DOCK_SCORE_INTRA_KCAL0.330780-
DOCK_SCORE_INTRA_NORM0.264066-
DOCK_SCORE_INTRA_NORM0.141774-
DOCK_SCORE_INTRA_NORM0.489463-
DOCK_SCORE_INTRA_NORM0.296921-
DOCK_SCORE_INTRA_NORM-0.080215-
DOCK_SCORE_INTRA_NORM0.051293-
DOCK_SCORE_KCAL-4.952137-
DOCK_SCORE_KCAL-4.608462-
DOCK_SCORE_KCAL-4.318431-
DOCK_SCORE_KCAL-6.570821-
DOCK_SCORE_KCAL-5.806657-
DOCK_SCORE_KCAL-6.866870-
DOCK_SCORE_NORM-0.767911-
DOCK_SCORE_NORM-0.714618-
DOCK_SCORE_NORM-0.669644-
DOCK_SCORE_NORM-1.018920-
DOCK_SCORE_NORM-0.900420-
DOCK_SCORE_NORM-1.064820-
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_FILET03_top5_kcal_zscore_compound_names.sdf-
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_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC16H20N5O5P-
DOCK_SOURCE_FORMULAC16H20N5O5P-
DOCK_SOURCE_FORMULAC16H20N5O5P-
DOCK_SOURCE_FORMULAC16H20N5O5P-
DOCK_SOURCE_FORMULAC16H20N5O5P-
DOCK_SOURCE_FORMULAC16H20N5O5P-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
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_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP1.318200-
DOCK_SOURCE_LOGP1.318200-
DOCK_SOURCE_LOGP1.318200-
DOCK_SOURCE_LOGP1.318200-
DOCK_SOURCE_LOGP1.318200-
DOCK_SOURCE_LOGP1.318200-
DOCK_SOURCE_MW393.340000-
DOCK_SOURCE_MW393.340000-
DOCK_SOURCE_MW393.340000-
DOCK_SOURCE_MW393.340000-
DOCK_SOURCE_MW393.340000-
DOCK_SOURCE_MW393.340000-
DOCK_SOURCE_NAMEOHD_TB2021_33-
DOCK_SOURCE_NAMEOHD_TB2021_33-
DOCK_SOURCE_NAMEOHD_TB2021_33-
DOCK_SOURCE_NAMEOHD_TB2021_33-
DOCK_SOURCE_NAMEOHD_TB2021_33-
DOCK_SOURCE_NAMEOHD_TB2021_33-
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_TPSA145.610000-
DOCK_SOURCE_TPSA145.610000-
DOCK_SOURCE_TPSA145.610000-
DOCK_SOURCE_TPSA145.610000-
DOCK_SOURCE_TPSA145.610000-
DOCK_SOURCE_TPSA145.610000-
DOCK_STRAIN_DELTA34.223709-
DOCK_STRAIN_DELTA45.672633-
DOCK_STRAIN_DELTA27.905943-
DOCK_STRAIN_DELTA40.712261-
DOCK_STRAIN_DELTA45.962085-
DOCK_STRAIN_DELTA57.473917-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT18-
DOCK_TARGETT22-
EXACT_MASS393.1202053699999Da
FORMULAC16H20N5O5P-
HBA7-
HBD3-
LOGP1.3181999999999998-
MOL_WEIGHT393.3400000000001g/mol
QED_SCORE0.45806839002282596-
ROTATABLE_BONDS9-
TPSA145.61A^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
T06 T06 selection_import_t06 1
native pose available
 1.8537475849915703 -19.2947 17 0.81 - Best pose
T08 T08 selection_import_t08 1
native pose available
 1.8670271145865223 -27.5107 16 0.84 - Best pose
T07 T07 selection_import_t07 1
native pose available
 2.309636144862262 -18.0804 12 0.63 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.212918268405733 -28.7502 12 0.57 - Best pose
T03 T03 selection_import_t03 1
native pose available
 3.5034548754718475 -20.7336 13 0.65 - Best pose
T18 T18 selection_import_t18 1
native pose available
 4.133500879539367 -24.3113 8 0.62 - Best 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
54 1.8537475849915703 -0.856392 -19.2947 4 19 17 0.81 0.60 0.75 1.00 - no geometry warning; 7 clashes; 1 protein clash; high strain Δ 45.7 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
62 1.8670271145865223 -1.31584 -27.5107 11 21 16 0.84 0.50 0.40 0.60 - no geometry warning; 10 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 40.7 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
49 2.309636144862262 -1.15911 -18.0804 8 17 12 0.63 0.17 0.20 0.40 - no geometry warning; 9 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 27.9 Open pose
T22 — T22 1 poses · report selection_import_t22
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
28 3.212918268405733 -1.11612 -28.7502 10 18 12 0.57 0.40 0.45 0.45 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 57.5 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
62 3.5034548754718475 -1.03198 -20.7336 13 18 13 0.65 0.57 0.80 0.80 - no geometry warning; 11 clashes; 2 protein clashes; high strain Δ 34.2 Open pose
T18 — T18 1 poses · report selection_import_t18
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
51 4.133500879539367 -0.820205 -24.3113 9 12 8 0.62 - - - - no geometry warning; 7 clashes; 3 protein clashes; high strain Δ 46.0 Open pose
Loading PharmaFP-250 analysis…

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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