FAIRMol

OHD_Babesia_62

ID 319

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: COc1ccc(OC)c(NCc2ccc3nc(N)[nH+]c(N)c3c2Cl)c1

Formula: C17H19ClN5O2+ | MW: 360.82500000000005

LogP: 2.496 | TPSA: 109.56

HBA/HBD: 6/3 | RotB: 5

InChIKey: KEPKKUKRTDFXHZ-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Hydroquinone H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base ×3

Functional group

Primary amine ×2 Secondary amine Chlorine Aryl ether ×2 Ether ×2

Ring system

Benzene ×2 Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.031790-
DOCK_BASE_INTER_RANK-1.113220-
DOCK_BASE_INTER_RANK-1.156960-
DOCK_BASE_INTER_RANK-1.134740-
DOCK_BASE_INTER_RANK-1.438550-
DOCK_BASE_INTER_RANK-1.456050-
DOCK_BASE_INTER_RANK-0.910007-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK1.968305-
DOCK_FINAL_RANK2.072175-
DOCK_FINAL_RANK2.507510-
DOCK_FINAL_RANK3.060926-
DOCK_FINAL_RANK1.564295-
DOCK_FINAL_RANK0.523918-
DOCK_FINAL_RANK3.662541-
DOCK_GEOMETRY_ALERTwarning-
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_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_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1791-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1351-
DOCK_IFP::A:PHE1351-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE2331-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE551-
DOCK_IFP::A:PHE561-
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:PRO621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER891-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TRP491-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1781-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1361-
DOCK_IFP::A:VAL1361-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.631509-
DOCK_MAX_CLASH_OVERLAP0.631456-
DOCK_MAX_CLASH_OVERLAP0.629267-
DOCK_MAX_CLASH_OVERLAP0.631450-
DOCK_MAX_CLASH_OVERLAP0.631423-
DOCK_MAX_CLASH_OVERLAP0.631367-
DOCK_MAX_CLASH_OVERLAP0.670067-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.931249-
DOCK_PRE_RANK2.022866-
DOCK_PRE_RANK2.473604-
DOCK_PRE_RANK3.016869-
DOCK_PRE_RANK1.529390-
DOCK_PRE_RANK0.462505-
DOCK_PRE_RANK3.637973-
DOCK_PRIMARY_POSE_ID54-
DOCK_PRIMARY_POSE_ID722-
DOCK_PRIMARY_POSE_ID1398-
DOCK_PRIMARY_POSE_ID3426-
DOCK_PRIMARY_POSE_ID4100-
DOCK_PRIMARY_POSE_ID4788-
DOCK_PRIMARY_POSE_ID8861-
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_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t14-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE135;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL136;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE135;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:TYR122;A:TYR34;A:VAL116;A:VAL136;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU179;A:MET53;A:NDP301;A:PHE55;A:PHE56;A:SER86;A:THR180;A:TRP47;A:TYR162;A:TYR178;A:VAL156;A:VAL30;A:VAL31;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO91;A:SER89;A:THR184;A:THR86;A:TRP49;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:GLY240;A:LEU339;A:LYS51;A:PHE383;A:SER282;A:THR241;A:VAL335;A:VAL336-
DOCK_SCAFFOLDc1ccc(NCc2ccc3nc[nH+]cc3c2)cc1-
DOCK_SCAFFOLDc1ccc(NCc2ccc3nc[nH+]cc3c2)cc1-
DOCK_SCAFFOLDc1ccc(NCc2ccc3[nH+]cncc3c2)cc1-
DOCK_SCAFFOLDc1ccc(NCc2ccc3nc[nH+]cc3c2)cc1-
DOCK_SCAFFOLDc1ccc(NCc2ccc3nc[nH+]cc3c2)cc1-
DOCK_SCAFFOLDc1ccc(NCc2ccc3nc[nH+]cc3c2)cc1-
DOCK_SCAFFOLDc1ccc(NCc2ccc3nc[nH+]cc3c2)cc1-
DOCK_SCORE-26.100700-
DOCK_SCORE-27.897800-
DOCK_SCORE-29.447800-
DOCK_SCORE-27.177100-
DOCK_SCORE-37.093900-
DOCK_SCORE-36.194200-
DOCK_SCORE-21.857200-
DOCK_SCORE_INTER-25.794900-
DOCK_SCORE_INTER-27.830500-
DOCK_SCORE_INTER-28.924100-
DOCK_SCORE_INTER-28.368600-
DOCK_SCORE_INTER-35.963700-
DOCK_SCORE_INTER-36.401300-
DOCK_SCORE_INTER-22.750200-
DOCK_SCORE_INTER_KCAL-6.161009-
DOCK_SCORE_INTER_KCAL-6.647204-
DOCK_SCORE_INTER_KCAL-6.908406-
DOCK_SCORE_INTER_KCAL-6.775727-
DOCK_SCORE_INTER_KCAL-8.589786-
DOCK_SCORE_INTER_KCAL-8.694305-
DOCK_SCORE_INTER_KCAL-5.433794-
DOCK_SCORE_INTER_NORM-1.031790-
DOCK_SCORE_INTER_NORM-1.113220-
DOCK_SCORE_INTER_NORM-1.156960-
DOCK_SCORE_INTER_NORM-1.134740-
DOCK_SCORE_INTER_NORM-1.438550-
DOCK_SCORE_INTER_NORM-1.456050-
DOCK_SCORE_INTER_NORM-0.910007-
DOCK_SCORE_INTRA-0.305858-
DOCK_SCORE_INTRA-0.067285-
DOCK_SCORE_INTRA-0.523673-
DOCK_SCORE_INTRA1.191500-
DOCK_SCORE_INTRA-1.130130-
DOCK_SCORE_INTRA0.207130-
DOCK_SCORE_INTRA0.893014-
DOCK_SCORE_INTRA_KCAL-0.073053-
DOCK_SCORE_INTRA_KCAL-0.016071-
DOCK_SCORE_INTRA_KCAL-0.125077-
DOCK_SCORE_INTRA_KCAL0.284585-
DOCK_SCORE_INTRA_KCAL-0.269927-
DOCK_SCORE_INTRA_KCAL0.049472-
DOCK_SCORE_INTRA_KCAL0.213293-
DOCK_SCORE_INTRA_NORM-0.012234-
DOCK_SCORE_INTRA_NORM-0.002691-
DOCK_SCORE_INTRA_NORM-0.020947-
DOCK_SCORE_INTRA_NORM0.047660-
DOCK_SCORE_INTRA_NORM-0.045205-
DOCK_SCORE_INTRA_NORM0.008285-
DOCK_SCORE_INTRA_NORM0.035721-
DOCK_SCORE_KCAL-6.234048-
DOCK_SCORE_KCAL-6.663278-
DOCK_SCORE_KCAL-7.033489-
DOCK_SCORE_KCAL-6.491142-
DOCK_SCORE_KCAL-8.859730-
DOCK_SCORE_KCAL-8.644840-
DOCK_SCORE_KCAL-5.220505-
DOCK_SCORE_NORM-1.044030-
DOCK_SCORE_NORM-1.115910-
DOCK_SCORE_NORM-1.177910-
DOCK_SCORE_NORM-1.087080-
DOCK_SCORE_NORM-1.483750-
DOCK_SCORE_NORM-1.447770-
DOCK_SCORE_NORM-0.874286-
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_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_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_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_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
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_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H19ClN5O2+-
DOCK_SOURCE_FORMULAC17H19ClN5O2+-
DOCK_SOURCE_FORMULAC17H19ClN5O2+-
DOCK_SOURCE_FORMULAC17H19ClN5O2+-
DOCK_SOURCE_FORMULAC17H19ClN5O2+-
DOCK_SOURCE_FORMULAC17H19ClN5O2+-
DOCK_SOURCE_FORMULAC17H19ClN5O2+-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
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_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_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP2.496000-
DOCK_SOURCE_LOGP2.496000-
DOCK_SOURCE_LOGP2.496000-
DOCK_SOURCE_LOGP2.496000-
DOCK_SOURCE_LOGP2.496000-
DOCK_SOURCE_LOGP2.496000-
DOCK_SOURCE_LOGP2.496000-
DOCK_SOURCE_MW360.825000-
DOCK_SOURCE_MW360.825000-
DOCK_SOURCE_MW360.825000-
DOCK_SOURCE_MW360.825000-
DOCK_SOURCE_MW360.825000-
DOCK_SOURCE_MW360.825000-
DOCK_SOURCE_MW360.825000-
DOCK_SOURCE_NAMEOHD_Babesia_62-
DOCK_SOURCE_NAMEOHD_Babesia_62-
DOCK_SOURCE_NAMEOHD_Babesia_62-
DOCK_SOURCE_NAMEOHD_Babesia_62-
DOCK_SOURCE_NAMEOHD_Babesia_62-
DOCK_SOURCE_NAMEOHD_Babesia_62-
DOCK_SOURCE_NAMEOHD_Babesia_62-
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_RINGS3.000000-
DOCK_SOURCE_TPSA109.560000-
DOCK_SOURCE_TPSA109.560000-
DOCK_SOURCE_TPSA109.560000-
DOCK_SOURCE_TPSA109.560000-
DOCK_SOURCE_TPSA109.560000-
DOCK_SOURCE_TPSA109.560000-
DOCK_SOURCE_TPSA109.560000-
DOCK_STRAIN_DELTA27.911463-
DOCK_STRAIN_DELTA34.433387-
DOCK_STRAIN_DELTA26.035906-
DOCK_STRAIN_DELTA31.763423-
DOCK_STRAIN_DELTA26.642448-
DOCK_STRAIN_DELTA40.098474-
DOCK_STRAIN_DELTA19.695317-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT14-
EXACT_MASS360.1221789480901Da
FORMULAC17H19ClN5O2+-
HBA6-
HBD3-
LOGP2.496-
MOL_WEIGHT360.82500000000005g/mol
QED_SCORE0.6444946850480315-
ROTATABLE_BONDS5-
TPSA109.56A^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
T08 T08 selection_import_t08 1
native pose available
 0.5239177324356373 -36.1942 16 0.84 - Best pose
T07 T07 selection_import_t07 1
native pose available
 1.564295037877516 -37.0939 14 0.74 - Best pose
T01 T01 selection_import_t01 1
native pose available
 1.9683045743388685 -26.1007 18 0.86 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.072174738895213 -27.8978 17 0.81 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.507509878719639 -29.4478 12 0.60 - Best pose
T06 T06 selection_import_t06 1
native pose available
 3.060926401421796 -27.1771 21 1.00 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.6625414032485835 -21.8572 8 0.53 - Best 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
47 0.5239177324356373 -1.45605 -36.1942 6 19 16 0.84 0.67 0.60 0.60 - no geometry warning; 14 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 40.1 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
37 1.564295037877516 -1.43855 -37.0939 7 15 14 0.74 0.67 0.60 0.60 - no geometry warning; 14 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 26.6 Open 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
54 1.9683045743388685 -1.03179 -26.1007 10 21 18 0.86 0.20 0.20 0.20 - no geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 27.9 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
44 2.072174738895213 -1.11322 -27.8978 9 20 17 0.81 0.20 0.20 0.20 - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 34.4 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
43 2.507509878719639 -1.15696 -29.4478 11 18 12 0.60 0.57 0.60 0.60 - no geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 26.0 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
40 3.060926401421796 -1.13474 -27.1771 5 21 21 1.00 0.80 0.75 0.75 - no geometry warning; 13 clashes; 2 protein clashes; high strain Δ 31.8 Open pose
T14 — T14 1 poses · report selection_import_t14
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
53 3.6625414032485835 -0.910007 -21.8572 6 13 8 0.53 0.17 0.40 0.40 - no geometry warning; 14 clashes; 2 protein clashes 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…