FAIRMol

KB_Leish_41

ID 965

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

SMILES: N#Cc1cc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)ccc1NCC[NH3+]

Formula: C24H28N7O+ | MW: 430.5360000000003

LogP: 2.24488 | TPSA: 113.74000000000001

HBA/HBD: 7/3 | RotB: 8

InChIKey: LNZQCGXPDZCWBU-UHFFFAOYSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base ×2 P-gp efflux flag

Functional group

Secondary amine ×2 Nitrile Tertiary amine Ether

Ring system

Benzene ×2 Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.943381-
DOCK_BASE_INTER_RANK-0.856981-
DOCK_BASE_INTER_RANK-0.766088-
DOCK_BASE_INTER_RANK-0.842022-
DOCK_BASE_INTER_RANK-0.767516-
DOCK_BASE_INTER_RANK-0.633174-
DOCK_BASE_INTER_RANK-0.964933-
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_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK1.270780-
DOCK_FINAL_RANK3.411068-
DOCK_FINAL_RANK1.860015-
DOCK_FINAL_RANK3.122800-
DOCK_FINAL_RANK2.960980-
DOCK_FINAL_RANK2.797631-
DOCK_FINAL_RANK4.339783-
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:ALA2841-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2011-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE2331-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE551-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO521-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TRP811-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
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_OVERLAP0.683305-
DOCK_MAX_CLASH_OVERLAP0.683269-
DOCK_MAX_CLASH_OVERLAP0.683335-
DOCK_MAX_CLASH_OVERLAP0.683362-
DOCK_MAX_CLASH_OVERLAP0.683362-
DOCK_MAX_CLASH_OVERLAP0.683367-
DOCK_MAX_CLASH_OVERLAP0.683322-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.739771-
DOCK_PRE_RANK3.345330-
DOCK_PRE_RANK2.759783-
DOCK_PRE_RANK3.055794-
DOCK_PRE_RANK2.887950-
DOCK_PRE_RANK1.188158-
DOCK_PRE_RANK4.285624-
DOCK_PRIMARY_POSE_ID3504-
DOCK_PRIMARY_POSE_ID9604-
DOCK_PRIMARY_POSE_ID10973-
DOCK_PRIMARY_POSE_ID1494-
DOCK_PRIMARY_POSE_ID825-
DOCK_PRIMARY_POSE_ID8216-
DOCK_PRIMARY_POSE_ID13031-
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_t17-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t15-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG154;A:ARG277;A:ASP332;A:GLU274;A:GLY199;A:GLY201;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PHE170;A:SER200;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:GLY117;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO52;A:PRO91;A:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ALA365;A:ARG287;A:ARG331;A:CYS375;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:HIS428;A:ILE199;A:ILE285;A:LEU332;A:LEU334;A:LEU377;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374;A:VAL362;A:VAL366-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER470;A:THR397-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:ASP71;B:GLU82;B:GLY214;B:GLY215;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TRP81;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE55;A:PHE56;A:PRO88;A:SER44;A:SER86;A:THR180;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_SCAFFOLDc1ccc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)cc1-
DOCK_SCORE-16.016000-
DOCK_SCORE-23.237100-
DOCK_SCORE-25.106000-
DOCK_SCORE-23.929200-
DOCK_SCORE-27.727100-
DOCK_SCORE-21.812000-
DOCK_SCORE-30.353700-
DOCK_SCORE_INTER-26.944700-
DOCK_SCORE_INTER-24.514800-
DOCK_SCORE_INTER-27.423400-
DOCK_SCORE_INTER-30.877900-
DOCK_SCORE_INTER-30.188200-
DOCK_SCORE_INTER-20.261600-
DOCK_SCORE_INTER-24.560500-
DOCK_SCORE_INTER_KCAL-5.855262-
DOCK_SCORE_INTER_KCAL-4.839402-
DOCK_SCORE_INTER_KCAL-6.549969-
DOCK_SCORE_INTER_KCAL-7.210331-
DOCK_SCORE_INTER_KCAL-7.375063-
DOCK_SCORE_INTER_KCAL-5.866177-
DOCK_SCORE_INTER_KCAL-6.435634-
DOCK_SCORE_INTER_NORM-0.767516-
DOCK_SCORE_INTER_NORM-0.766088-
DOCK_SCORE_INTER_NORM-0.633174-
DOCK_SCORE_INTER_NORM-0.842022-
DOCK_SCORE_INTER_NORM-0.943381-
DOCK_SCORE_INTER_NORM-0.856981-
DOCK_SCORE_INTER_NORM-0.964933-
DOCK_SCORE_INTRA2.279920-
DOCK_SCORE_INTRA6.948690-
DOCK_SCORE_INTRA2.461070-
DOCK_SCORE_INTRA4.245510-
DOCK_SCORE_INTRA1.323420-
DOCK_SCORE_INTRA-2.930340-
DOCK_SCORE_INTRA1.838690-
DOCK_SCORE_INTRA_KCAL0.587817-
DOCK_SCORE_INTRA_KCAL-0.699900-
DOCK_SCORE_INTRA_KCAL1.659667-
DOCK_SCORE_INTRA_KCAL0.544550-
DOCK_SCORE_INTRA_KCAL0.439164-
DOCK_SCORE_INTRA_KCAL0.316094-
DOCK_SCORE_INTRA_KCAL1.014023-
DOCK_SCORE_INTRA_NORM-0.091573-
DOCK_SCORE_INTRA_NORM0.057459-
DOCK_SCORE_INTRA_NORM0.071248-
DOCK_SCORE_INTRA_NORM0.217147-
DOCK_SCORE_INTRA_NORM0.132672-
DOCK_SCORE_INTRA_NORM0.041357-
DOCK_SCORE_INTRA_NORM0.076909-
DOCK_SCORE_KCAL-3.825358-
DOCK_SCORE_KCAL-5.996468-
DOCK_SCORE_KCAL-5.209709-
DOCK_SCORE_KCAL-5.550088-
DOCK_SCORE_KCAL-7.249860-
DOCK_SCORE_KCAL-5.715394-
DOCK_SCORE_KCAL-6.622507-
DOCK_SCORE_NORM-0.948554-
DOCK_SCORE_NORM-0.726158-
DOCK_SCORE_NORM-0.500501-
DOCK_SCORE_NORM-0.866473-
DOCK_SCORE_NORM-0.747787-
DOCK_SCORE_NORM-0.681625-
DOCK_SCORE_NORM-0.784563-
DOCK_SCORE_RESTR0.422880-
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_NORM0.013215-
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_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC24H28N7O+-
DOCK_SOURCE_FORMULAC24H28N7O+-
DOCK_SOURCE_FORMULAC24H28N7O+-
DOCK_SOURCE_FORMULAC24H28N7O+-
DOCK_SOURCE_FORMULAC24H28N7O+-
DOCK_SOURCE_FORMULAC24H28N7O+-
DOCK_SOURCE_FORMULAC24H28N7O+-
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_HBA7.000000-
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_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP2.244880-
DOCK_SOURCE_LOGP2.244880-
DOCK_SOURCE_LOGP2.244880-
DOCK_SOURCE_LOGP2.244880-
DOCK_SOURCE_LOGP2.244880-
DOCK_SOURCE_LOGP2.244880-
DOCK_SOURCE_LOGP2.244880-
DOCK_SOURCE_MW430.536000-
DOCK_SOURCE_MW430.536000-
DOCK_SOURCE_MW430.536000-
DOCK_SOURCE_MW430.536000-
DOCK_SOURCE_MW430.536000-
DOCK_SOURCE_MW430.536000-
DOCK_SOURCE_MW430.536000-
DOCK_SOURCE_NAMEKB_Leish_41-
DOCK_SOURCE_NAMEKB_Leish_41-
DOCK_SOURCE_NAMEKB_Leish_41-
DOCK_SOURCE_NAMEKB_Leish_41-
DOCK_SOURCE_NAMEKB_Leish_41-
DOCK_SOURCE_NAMEKB_Leish_41-
DOCK_SOURCE_NAMEKB_Leish_41-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA113.740000-
DOCK_SOURCE_TPSA113.740000-
DOCK_SOURCE_TPSA113.740000-
DOCK_SOURCE_TPSA113.740000-
DOCK_SOURCE_TPSA113.740000-
DOCK_SOURCE_TPSA113.740000-
DOCK_SOURCE_TPSA113.740000-
DOCK_STRAIN_DELTA45.101110-
DOCK_STRAIN_DELTA36.774138-
DOCK_STRAIN_DELTA42.549152-
DOCK_STRAIN_DELTA49.020561-
DOCK_STRAIN_DELTA42.000861-
DOCK_STRAIN_DELTA63.374775-
DOCK_STRAIN_DELTA28.367445-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT06-
DOCK_TARGETT17-
DOCK_TARGETT03-
DOCK_TARGETT20-
DOCK_TARGETT15-
DOCK_TARGETT13-
EXACT_MASS430.23498493609003Da
FORMULAC24H28N7O+-
HBA7-
HBD3-
LOGP2.24488-
MOL_WEIGHT430.5360000000003g/mol
QED_SCORE0.50214913325697-
ROTATABLE_BONDS8-
TPSA113.74000000000001A^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
T03 T03 selection_import_t03 1
native pose available
 1.2707803272356184 -23.9292 16 0.80 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.8600146926244991 -21.812 17 0.81 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.7976310824915145 -30.3537 14 0.67 - Best pose
T13 T13 selection_import_t13 1
native pose available
 2.9609798228307374 -27.7271 12 0.63 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.122800112303765 -16.016 8 1.00 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.4110680238423696 -23.2371 11 0.92 - Best pose
T15 T15 selection_import_t15 1
native pose available
 4.339783269061754 -25.106 12 0.92 - Best 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
139 1.2707803272356184 -0.964933 -23.9292 7 20 16 0.80 0.29 0.20 0.20 - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 49.0 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
118 1.8600146926244991 -0.766088 -21.812 5 21 17 0.81 0.60 0.75 0.75 - no geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 63.4 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
147 2.7976310824915145 -0.856981 -30.3537 6 18 14 0.67 0.40 0.40 0.40 - no geometry warning; 13 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 28.4 Open pose
T13 — T13 1 poses · report selection_import_t13
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
86 2.9609798228307374 -0.943381 -27.7271 11 17 12 0.63 0.56 0.57 0.57 - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 45.1 Open pose
T20 — T20 1 poses · report selection_import_t20
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
152 3.122800112303765 -0.633174 -16.016 7 9 8 1.00 0.50 1.00 1.00 - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 42.5 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
130 3.4110680238423696 -0.767516 -23.2371 4 22 11 0.92 0.00 0.00 1.00 - no geometry warning; 12 clashes; 2 protein clashes; high strain Δ 42.0 Open pose
T15 — T15 1 poses · report selection_import_t15
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
118 4.339783269061754 -0.842022 -25.106 5 19 12 0.92 - - - - no geometry warning; 11 clashes; 3 protein clashes; high strain Δ 36.8 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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