FAIRMol

OHD_TB2022_20

ID 81

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (17)
2D structure

SMILES: CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)c2ccccc2)cc1

Formula: C22H21N7O | MW: 399.458

LogP: 2.8417000000000012 | TPSA: 123.91

HBA/HBD: 8/2 | RotB: 6

InChIKey: ASBJYAZYFSRQAB-UHFFFAOYSA-N

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 ×2 Gatekeeper aromatic ×2 Ionizable base ×2 P-gp efflux flag

Functional group

Carbonyl Ketone Primary amine ×2 Tertiary amine

Ring system

Benzene ×2 Pyrimidine Pyrazine
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.802406-
DOCK_BASE_INTER_RANK-0.929381-
DOCK_BASE_INTER_RANK-1.307870-
DOCK_BASE_INTER_RANK-1.231480-
DOCK_BASE_INTER_RANK-1.233930-
DOCK_BASE_INTER_RANK-0.795921-
DOCK_BASE_INTER_RANK-0.833550-
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_COUNT16.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID7-
DOCK_FINAL_RANK3.644519-
DOCK_FINAL_RANK4.415693-
DOCK_FINAL_RANK3.421159-
DOCK_FINAL_RANK3.185817-
DOCK_FINAL_RANK3.472120-
DOCK_FINAL_RANK4.095656-
DOCK_FINAL_RANK4.893796-
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:ALA321-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1791-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE551-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1781-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLU431-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET791-
DOCK_IFP::B:MET791-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL871-
DOCK_IFP::D:HIS2671-
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_OVERLAP0.681964-
DOCK_MAX_CLASH_OVERLAP0.681941-
DOCK_MAX_CLASH_OVERLAP0.723889-
DOCK_MAX_CLASH_OVERLAP0.681876-
DOCK_MAX_CLASH_OVERLAP0.681403-
DOCK_MAX_CLASH_OVERLAP0.681385-
DOCK_MAX_CLASH_OVERLAP0.681847-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK2.801855-
DOCK_PRE_RANK4.415693-
DOCK_PRE_RANK3.182477-
DOCK_PRE_RANK3.096411-
DOCK_PRE_RANK3.339618-
DOCK_PRE_RANK3.905313-
DOCK_PRE_RANK4.775692-
DOCK_PRIMARY_POSE_ID268-
DOCK_PRIMARY_POSE_ID3617-
DOCK_PRIMARY_POSE_ID10527-
DOCK_PRIMARY_POSE_ID12952-
DOCK_PRIMARY_POSE_ID15392-
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_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU179;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE55;A:PHE56;A:PHE91;A:THR180;A:TYR162;A:TYR178;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;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:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS178;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206;D:HIS267-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG97;B:ASP52;B:GLY157;B:LEU94;B:LYS95;B:MET53;B:MET79;B:PHE55;B:PHE56;B:PHE91;B:THR180;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLU43;B:ILE45;B:LEU94;B:MET53;B:MET79;B:PHE56;B:PRO88;B:SER44;B:SER86;B:THR83;B:TRP47;B:VAL156;B:VAL49;B:VAL87-
DOCK_SCAFFOLDO=C(c1ccccc1)c1ccc(NCc2cnc3ncncc3n2)cc1-
DOCK_SCAFFOLDO=C(c1ccccc1)c1ccc(NCc2cnc3ncncc3n2)cc1-
DOCK_SCAFFOLDO=C(c1ccccc1)c1ccc(NCc2cnc3ncncc3n2)cc1-
DOCK_SCAFFOLDO=C(c1ccccc1)c1ccc(NCc2cnc3ncncc3n2)cc1-
DOCK_SCAFFOLDO=C(c1ccccc1)c1ccc(NCc2cnc3ncncc3n2)cc1-
DOCK_SCAFFOLDO=C(c1ccccc1)c1ccc(NCc2cnc3ncncc3n2)cc1-
DOCK_SCAFFOLDO=C(c1ccccc1)c1ccc(NCc2cnc3ncncc3n2)cc1-
DOCK_SCORE-19.540700-
DOCK_SCORE-28.525600-
DOCK_SCORE-39.832800-
DOCK_SCORE-37.500900-
DOCK_SCORE-38.426300-
DOCK_SCORE-22.699900-
DOCK_SCORE-23.794100-
DOCK_SCORE_INTER-24.072200-
DOCK_SCORE_INTER-27.881400-
DOCK_SCORE_INTER-39.236200-
DOCK_SCORE_INTER-36.944500-
DOCK_SCORE_INTER-37.018000-
DOCK_SCORE_INTER-23.877600-
DOCK_SCORE_INTER-25.006500-
DOCK_SCORE_INTER_KCAL-5.749549-
DOCK_SCORE_INTER_KCAL-6.659361-
DOCK_SCORE_INTER_KCAL-9.371409-
DOCK_SCORE_INTER_KCAL-8.824046-
DOCK_SCORE_INTER_KCAL-8.841601-
DOCK_SCORE_INTER_KCAL-5.703069-
DOCK_SCORE_INTER_KCAL-5.972702-
DOCK_SCORE_INTER_NORM-0.802406-
DOCK_SCORE_INTER_NORM-0.929381-
DOCK_SCORE_INTER_NORM-1.307870-
DOCK_SCORE_INTER_NORM-1.231480-
DOCK_SCORE_INTER_NORM-1.233930-
DOCK_SCORE_INTER_NORM-0.795921-
DOCK_SCORE_INTER_NORM-0.833550-
DOCK_SCORE_INTRA4.531430-
DOCK_SCORE_INTRA-0.644145-
DOCK_SCORE_INTRA-0.596598-
DOCK_SCORE_INTRA-0.556427-
DOCK_SCORE_INTRA-1.408230-
DOCK_SCORE_INTRA1.177700-
DOCK_SCORE_INTRA1.212400-
DOCK_SCORE_INTRA_KCAL1.082314-
DOCK_SCORE_INTRA_KCAL-0.153851-
DOCK_SCORE_INTRA_KCAL-0.142495-
DOCK_SCORE_INTRA_KCAL-0.132900-
DOCK_SCORE_INTRA_KCAL-0.336350-
DOCK_SCORE_INTRA_KCAL0.281289-
DOCK_SCORE_INTRA_KCAL0.289577-
DOCK_SCORE_INTRA_NORM0.151048-
DOCK_SCORE_INTRA_NORM-0.021472-
DOCK_SCORE_INTRA_NORM-0.019887-
DOCK_SCORE_INTRA_NORM-0.018548-
DOCK_SCORE_INTRA_NORM-0.046941-
DOCK_SCORE_INTRA_NORM0.039257-
DOCK_SCORE_INTRA_NORM0.040413-
DOCK_SCORE_KCAL-4.667218-
DOCK_SCORE_KCAL-6.813225-
DOCK_SCORE_KCAL-9.513905-
DOCK_SCORE_KCAL-8.956940-
DOCK_SCORE_KCAL-9.177968-
DOCK_SCORE_KCAL-5.421780-
DOCK_SCORE_KCAL-5.683126-
DOCK_SCORE_NORM-0.651358-
DOCK_SCORE_NORM-0.950852-
DOCK_SCORE_NORM-1.327760-
DOCK_SCORE_NORM-1.250030-
DOCK_SCORE_NORM-1.280880-
DOCK_SCORE_NORM-0.756665-
DOCK_SCORE_NORM-0.793137-
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_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FORMULAC22H21N7O-
DOCK_SOURCE_FORMULAC22H21N7O-
DOCK_SOURCE_FORMULAC22H21N7O-
DOCK_SOURCE_FORMULAC22H21N7O-
DOCK_SOURCE_FORMULAC22H21N7O-
DOCK_SOURCE_FORMULAC22H21N7O-
DOCK_SOURCE_FORMULAC22H21N7O-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP2.841700-
DOCK_SOURCE_LOGP2.841700-
DOCK_SOURCE_LOGP2.841700-
DOCK_SOURCE_LOGP2.841700-
DOCK_SOURCE_LOGP2.841700-
DOCK_SOURCE_LOGP2.841700-
DOCK_SOURCE_LOGP2.841700-
DOCK_SOURCE_MW399.458000-
DOCK_SOURCE_MW399.458000-
DOCK_SOURCE_MW399.458000-
DOCK_SOURCE_MW399.458000-
DOCK_SOURCE_MW399.458000-
DOCK_SOURCE_MW399.458000-
DOCK_SOURCE_MW399.458000-
DOCK_SOURCE_NAMEOHD_TB2022_20-
DOCK_SOURCE_NAMEOHD_TB2022_20-
DOCK_SOURCE_NAMEOHD_Leishmania_136-
DOCK_SOURCE_NAMEOHD_TB2022_20-
DOCK_SOURCE_NAMEOHD_Leishmania_136-
DOCK_SOURCE_NAMEOHD_Leishmania_136-
DOCK_SOURCE_NAMEOHD_TB2022_20-
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_TPSA123.910000-
DOCK_SOURCE_TPSA123.910000-
DOCK_SOURCE_TPSA123.910000-
DOCK_SOURCE_TPSA123.910000-
DOCK_SOURCE_TPSA123.910000-
DOCK_SOURCE_TPSA123.910000-
DOCK_SOURCE_TPSA123.910000-
DOCK_STRAIN_DELTA26.044400-
DOCK_STRAIN_DELTA11.134192-
DOCK_STRAIN_DELTA15.978043-
DOCK_STRAIN_DELTA13.490102-
DOCK_STRAIN_DELTA14.208356-
DOCK_STRAIN_DELTA15.172398-
DOCK_STRAIN_DELTA13.968406-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT09-
EXACT_MASS399.18075829200006Da
FORMULAC22H21N7O-
HBA8-
HBD2-
LOGP2.8417000000000012-
MOL_WEIGHT399.458g/mol
QED_SCORE0.47438153875963446-
ROTATABLE_BONDS6-
TPSA123.91A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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 dockmulti_91311c650f2e_T08 6
native pose available
 3.1858172775679083 -37.5009 16 0.84 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 3
native pose available
 3.421159330711923 -39.8328 16 0.84 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 1
native pose available
 3.6445191534565207 -19.5407 15 0.71 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 4
native pose available
 4.095656485850893 -22.6999 17 0.81 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 3
native pose available
 4.415693416521252 -28.5256 16 0.80 - Best pose
T08 — T08 6 poses · report dockmulti_91311c650f2e_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
223 3.1858172775679083 -1.23148 -37.5009 7 17 16 0.84 0.83 0.80 0.80 - no geometry warning; 16 clashes; 3 protein contact clashes; moderate strain Δ 13.5 Open pose
99 3.4721198023924362 -1.23393 -38.4263 4 18 16 0.84 0.67 0.60 0.60 - no geometry warning; 15 clashes; 4 protein contact clashes; moderate strain Δ 14.2 Open pose
101 4.058612320414625 -1.27331 -37.5337 5 18 16 0.84 0.67 0.60 0.60 - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 27.6 Open pose
225 4.328742379177729 -1.25317 -37.4868 6 17 16 0.84 0.83 0.80 0.80 - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 27.5 Open pose
100 4.534880202538158 -1.3248 -40.6867 9 18 16 0.84 0.67 0.80 0.80 - no geometry warning; 15 clashes; 7 protein contact clashes; moderate strain Δ 18.8 Open pose
224 5.332544073186912 -1.31566 -36.354 9 18 16 0.84 0.67 0.80 0.80 - no geometry warning; 17 clashes; 8 protein contact clashes; high strain Δ 21.3 Open pose
T07 — T07 3 poses · report dockmulti_91311c650f2e_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
89 3.421159330711923 -1.30787 -39.8328 6 17 16 0.84 0.67 0.80 0.80 - no geometry warning; 15 clashes; 4 protein contact clashes; moderate strain Δ 16.0 Open pose
90 3.555956026672406 -1.35194 -41.1881 8 18 16 0.84 0.83 0.80 0.80 - no geometry warning; 17 clashes; 3 protein contact clashes; moderate strain Δ 17.1 Open pose
91 3.7167456352456476 -1.32763 -40.8812 7 18 16 0.84 0.83 0.80 0.80 - no geometry warning; 16 clashes; 3 protein contact clashes; high strain Δ 23.5 Open pose
T02 — T02 1 poses · report dockmulti_91311c650f2e_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
268 3.6445191534565207 -0.802406 -19.5407 10 19 15 0.71 0.80 0.80 0.80 - no geometry warning; 13 clashes; 2 protein contact clashes; high strain Δ 26.0 Open pose
T09 — T09 4 poses · report dockmulti_91311c650f2e_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
96 4.095656485850893 -0.795921 -22.6999 9 19 17 0.81 0.57 0.67 0.67 - no geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 15.2 Open pose
195 4.893796472953285 -0.83355 -23.7941 6 18 12 0.57 0.00 0.00 0.00 - no geometry warning; 16 clashes; 7 protein contact clashes; moderate strain Δ 14.0 Open pose
97 6.888145404060353 -1.07747 -28.4735 11 20 17 0.81 0.57 0.67 0.67 - no geometry warning; 13 clashes; 10 protein contact clashes; high strain Δ 46.6 Open pose
196 7.120607776593641 -1.07569 -27.4595 10 20 17 0.81 0.57 0.67 0.67 - no geometry warning; 15 clashes; 9 protein contact clashes; high strain Δ 50.5 Open pose
T03 — T03 3 poses · report dockmulti_91311c650f2e_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
299 4.415693416521252 -0.929381 -28.5256 8 20 16 0.80 0.29 0.40 0.40 - no geometry warning; 16 clashes; 6 protein contact clashes Open pose
300 5.523605867480585 -0.974715 -29.3448 10 20 16 0.80 0.57 0.60 0.60 - no geometry warning; 17 clashes; 9 protein contact clashes; moderate strain Δ 14.1 Open pose
301 8.645619895076276 -0.994304 -25.3242 10 18 15 0.75 0.57 0.60 0.60 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 45.0 Open pose

Heterocycles & Functional Groups

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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

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3D Conformer

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

Open receptor–ligand complex
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