FAIRMol

OHD_MAC_61

ID 539

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: Oc1cc(/C=[NH+]/N=c2\[nH]cnc3c(Nc4ccc(OC(F)(F)F)cc4)[nH+]cnc23)cc(O)c1O

Formula: C20H16F3N7O4+2 | MW: 475.3870000000001

LogP: 0.5463999999999991 | TPSA: 163.98999999999998

HBA/HBD: 8/6 | RotB: 5

InChIKey: YVWGCIWOECKXGV-WBSLIQCRSA-P

Recognized patterns

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

Bio motif

Catechol ×2 ATP mimic pyrimidine ×2 Resorcinol H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×7 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine Phenol ×3 Trifluoromethyl Fluorine ×3 Aryl ether Ether

Ring system

Benzene ×2 Pyrimidine ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.852423-
DOCK_BASE_INTER_RANK-1.021120-
DOCK_BASE_INTER_RANK-1.027120-
DOCK_BASE_INTER_RANK-0.769525-
DOCK_BASE_INTER_RANK-0.738643-
DOCK_BASE_INTER_RANK-0.850662-
DOCK_BASE_INTER_RANK-0.685287-
DOCK_BASE_INTER_RANK-0.700167-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK3.071887-
DOCK_FINAL_RANK4.523945-
DOCK_FINAL_RANK3.133688-
DOCK_FINAL_RANK1.884166-
DOCK_FINAL_RANK5.993349-
DOCK_FINAL_RANK5.288604-
DOCK_FINAL_RANK5.104203-
DOCK_FINAL_RANK4.086048-
DOCK_GEOMETRY_ALERTwarning-
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_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_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG391-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU1381-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET701-
DOCK_IFP::A:MET781-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER761-
DOCK_IFP::A:THR1951-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASP841-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLU431-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:MET781-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER761-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR541-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP811-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
DOCK_IFP::D:ARG2871-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.660890-
DOCK_MAX_CLASH_OVERLAP0.670728-
DOCK_MAX_CLASH_OVERLAP0.670817-
DOCK_MAX_CLASH_OVERLAP0.670686-
DOCK_MAX_CLASH_OVERLAP0.670748-
DOCK_MAX_CLASH_OVERLAP0.660894-
DOCK_MAX_CLASH_OVERLAP0.660960-
DOCK_MAX_CLASH_OVERLAP0.670744-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.978289-
DOCK_PRE_RANK4.434061-
DOCK_PRE_RANK3.067051-
DOCK_PRE_RANK1.780763-
DOCK_PRE_RANK5.931844-
DOCK_PRE_RANK5.162315-
DOCK_PRE_RANK4.996102-
DOCK_PRE_RANK4.024852-
DOCK_PRIMARY_POSE_ID448-
DOCK_PRIMARY_POSE_ID3030-
DOCK_PRIMARY_POSE_ID5105-
DOCK_PRIMARY_POSE_ID5795-
DOCK_PRIMARY_POSE_ID6416-
DOCK_PRIMARY_POSE_ID7797-
DOCK_PRIMARY_POSE_ID9964-
DOCK_PRIMARY_POSE_ID10618-
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_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t16-
DOCK_RESIDUE_CONTACTSA:ARG29;A:ASN65;A:ASP22;A:GLY21;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ARG39;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:PRO187;A:SER111;A:SER112;A:SER227;A:THR195;A:TYR114;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TRP221;A:TYR174;A:VAL164;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:NDP301;B:GLU43;B:ILE45;B:LEU94;B:LYS57;B:MET53;B:PHE91;B:PRO50;B:PRO88;B:SER44;B:SER86;B:THR54;B:THR83;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:MET78;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:GLU138;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:ASP84;B:GLU82;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:SER76;B:TRP81;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA77;A:ALA90;A:ARG74;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:SER76;A:TYR210;A:VAL88-
DOCK_SCAFFOLDC(=[NH+]N=c1[nH]cnc2c(Nc3ccccc3)[nH+]cnc12)c1ccccc1-
DOCK_SCAFFOLDC(=[NH+]N=c1nc[nH]c2c(Nc3ccccc3)[nH+]cnc12)c1ccccc1-
DOCK_SCAFFOLDC(=[NH+]N=c1nc[nH]c2c(Nc3ccccc3)[nH+]cnc12)c1ccccc1-
DOCK_SCAFFOLDC(=[NH+]N=c1nc[nH]c2c(Nc3ccccc3)[nH+]cnc12)c1ccccc1-
DOCK_SCAFFOLDC(=[NH+]N=c1nc[nH]c2c(Nc3ccccc3)[nH+]cnc12)c1ccccc1-
DOCK_SCAFFOLDC(=[NH+]N=c1[nH]cnc2c(Nc3ccccc3)[nH+]cnc12)c1ccccc1-
DOCK_SCAFFOLDC(=[NH+]N=c1[nH]cnc2c(Nc3ccccc3)[nH+]cnc12)c1ccccc1-
DOCK_SCAFFOLDC(=[NH+]N=c1nc[nH]c2c(Nc3ccccc3)[nH+]cnc12)c1ccccc1-
DOCK_SCORE-21.102300-
DOCK_SCORE-24.633500-
DOCK_SCORE-22.530400-
DOCK_SCORE-21.220100-
DOCK_SCORE-19.125200-
DOCK_SCORE-20.155600-
DOCK_SCORE-16.043500-
DOCK_SCORE-14.205000-
DOCK_SCORE_INTER-28.982400-
DOCK_SCORE_INTER-34.717900-
DOCK_SCORE_INTER-34.922200-
DOCK_SCORE_INTER-26.163800-
DOCK_SCORE_INTER-25.113900-
DOCK_SCORE_INTER-28.922500-
DOCK_SCORE_INTER-23.299700-
DOCK_SCORE_INTER-23.805700-
DOCK_SCORE_INTER_KCAL-6.922330-
DOCK_SCORE_INTER_KCAL-8.292232-
DOCK_SCORE_INTER_KCAL-8.341028-
DOCK_SCORE_INTER_KCAL-6.249119-
DOCK_SCORE_INTER_KCAL-5.998355-
DOCK_SCORE_INTER_KCAL-6.908023-
DOCK_SCORE_INTER_KCAL-5.565040-
DOCK_SCORE_INTER_KCAL-5.685896-
DOCK_SCORE_INTER_NORM-0.852423-
DOCK_SCORE_INTER_NORM-1.021120-
DOCK_SCORE_INTER_NORM-1.027120-
DOCK_SCORE_INTER_NORM-0.769525-
DOCK_SCORE_INTER_NORM-0.738643-
DOCK_SCORE_INTER_NORM-0.850662-
DOCK_SCORE_INTER_NORM-0.685287-
DOCK_SCORE_INTER_NORM-0.700167-
DOCK_SCORE_INTRA7.880120-
DOCK_SCORE_INTRA10.049400-
DOCK_SCORE_INTRA12.391800-
DOCK_SCORE_INTRA4.943720-
DOCK_SCORE_INTRA5.810480-
DOCK_SCORE_INTRA7.561980-
DOCK_SCORE_INTRA7.256280-
DOCK_SCORE_INTRA9.600680-
DOCK_SCORE_INTRA_KCAL1.882135-
DOCK_SCORE_INTRA_KCAL2.400259-
DOCK_SCORE_INTRA_KCAL2.959732-
DOCK_SCORE_INTRA_KCAL1.180788-
DOCK_SCORE_INTRA_KCAL1.387810-
DOCK_SCORE_INTRA_KCAL1.806149-
DOCK_SCORE_INTRA_KCAL1.733133-
DOCK_SCORE_INTRA_KCAL2.293084-
DOCK_SCORE_INTRA_NORM0.231768-
DOCK_SCORE_INTRA_NORM0.295570-
DOCK_SCORE_INTRA_NORM0.364465-
DOCK_SCORE_INTRA_NORM0.145403-
DOCK_SCORE_INTRA_NORM0.170897-
DOCK_SCORE_INTRA_NORM0.222411-
DOCK_SCORE_INTRA_NORM0.213420-
DOCK_SCORE_INTRA_NORM0.282373-
DOCK_SCORE_KCAL-5.040200-
DOCK_SCORE_KCAL-5.883613-
DOCK_SCORE_KCAL-5.381296-
DOCK_SCORE_KCAL-5.068336-
DOCK_SCORE_KCAL-4.567978-
DOCK_SCORE_KCAL-4.814084-
DOCK_SCORE_KCAL-3.831926-
DOCK_SCORE_KCAL-3.392807-
DOCK_SCORE_NORM-0.620655-
DOCK_SCORE_NORM-0.724515-
DOCK_SCORE_NORM-0.662660-
DOCK_SCORE_NORM-0.624121-
DOCK_SCORE_NORM-0.562506-
DOCK_SCORE_NORM-0.592813-
DOCK_SCORE_NORM-0.471867-
DOCK_SCORE_NORM-0.417794-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.035077-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.178201-
DOCK_SCORE_RESTR1.204890-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.001032-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.005241-
DOCK_SCORE_RESTR_NORM0.035438-
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_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_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_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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_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_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC20H16F3N7O4+2-
DOCK_SOURCE_FORMULAC20H16F3N7O4+2-
DOCK_SOURCE_FORMULAC20H16F3N7O4+2-
DOCK_SOURCE_FORMULAC20H16F3N7O4+2-
DOCK_SOURCE_FORMULAC20H16F3N7O4+2-
DOCK_SOURCE_FORMULAC20H16F3N7O4+2-
DOCK_SOURCE_FORMULAC20H16F3N7O4+2-
DOCK_SOURCE_FORMULAC20H16F3N7O4+2-
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_HBA8.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP0.546400-
DOCK_SOURCE_LOGP0.546400-
DOCK_SOURCE_LOGP0.546400-
DOCK_SOURCE_LOGP0.546400-
DOCK_SOURCE_LOGP0.546400-
DOCK_SOURCE_LOGP0.546400-
DOCK_SOURCE_LOGP0.546400-
DOCK_SOURCE_LOGP0.546400-
DOCK_SOURCE_MW475.387000-
DOCK_SOURCE_MW475.387000-
DOCK_SOURCE_MW475.387000-
DOCK_SOURCE_MW475.387000-
DOCK_SOURCE_MW475.387000-
DOCK_SOURCE_MW475.387000-
DOCK_SOURCE_MW475.387000-
DOCK_SOURCE_MW475.387000-
DOCK_SOURCE_NAMEOHD_MAC_61-
DOCK_SOURCE_NAMEOHD_MAC_61-
DOCK_SOURCE_NAMEOHD_MAC_61-
DOCK_SOURCE_NAMEOHD_MAC_61-
DOCK_SOURCE_NAMEOHD_MAC_61-
DOCK_SOURCE_NAMEOHD_MAC_61-
DOCK_SOURCE_NAMEOHD_MAC_61-
DOCK_SOURCE_NAMEOHD_MAC_61-
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_RINGS4.000000-
DOCK_SOURCE_TPSA163.990000-
DOCK_SOURCE_TPSA163.990000-
DOCK_SOURCE_TPSA163.990000-
DOCK_SOURCE_TPSA163.990000-
DOCK_SOURCE_TPSA163.990000-
DOCK_SOURCE_TPSA163.990000-
DOCK_SOURCE_TPSA163.990000-
DOCK_SOURCE_TPSA163.990000-
DOCK_STRAIN_DELTA53.341186-
DOCK_STRAIN_DELTA51.895369-
DOCK_STRAIN_DELTA42.389886-
DOCK_STRAIN_DELTA57.093786-
DOCK_STRAIN_DELTA40.139801-
DOCK_STRAIN_DELTA65.592461-
DOCK_STRAIN_DELTA58.863978-
DOCK_STRAIN_DELTA40.001716-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT05-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT10-
DOCK_TARGETT12-
DOCK_TARGETT15-
DOCK_TARGETT16-
EXACT_MASS475.12048949218Da
FORMULAC20H16F3N7O4+2-
HBA8-
HBD6-
LOGP0.5463999999999991-
MOL_WEIGHT475.3870000000001g/mol
QED_SCORE0.13937977677104504-
ROTATABLE_BONDS5-
TPSA163.98999999999998A^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
T09 T09 selection_import_t09 1
native pose available
 1.8841664189840277 -21.2201 10 0.48 - Best pose
T01 T01 selection_import_t01 1
native pose available
 3.071887405802105 -21.1023 14 0.67 - Best pose
T08 T08 selection_import_t08 1
native pose available
 3.133688206135927 -22.5304 13 0.68 - Best pose
T16 T16 selection_import_t16 1
native pose available
 4.086047927141944 -14.205 9 0.75 - Best pose
T05 T05 selection_import_t05 1
native pose available
 4.52394464358143 -24.6335 13 0.76 - Best pose
T15 T15 selection_import_t15 1
native pose available
 5.104203299647547 -16.0435 10 0.77 - Best pose
T12 T12 selection_import_t12 1
native pose available
 5.2886042849095505 -20.1556 15 0.94 - Best pose
T10 T10 selection_import_t10 1
native pose available
 5.993348980737754 -19.1252 17 1.00 - Best 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
377 1.8841664189840277 -0.769525 -21.2201 8 14 10 0.48 0.00 0.00 0.00 - no geometry warning; 19 clashes; 3 protein contact clashes; 2 cofactor-context clashes; high strain Δ 57.1 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
448 3.071887405802105 -0.852423 -21.1023 6 15 14 0.67 0.20 0.20 0.20 - no geometry warning; 17 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 53.3 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
364 3.133688206135927 -1.02712 -22.5304 7 19 13 0.68 0.33 0.60 0.60 - no geometry warning; 20 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 42.4 Open pose
T16 — T16 1 poses · report selection_import_t16
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
453 4.086047927141944 -0.700167 -14.205 3 15 9 0.75 - - - - no geometry warning; 18 clashes; 2 protein clashes; high strain Δ 40.0 Open pose
T05 — T05 1 poses · report selection_import_t05
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
320 4.52394464358143 -1.02112 -24.6335 11 20 13 0.76 0.29 0.50 0.60 - no geometry warning; 16 clashes; 2 protein clashes; 1 severe cofactor-context clash; high strain Δ 51.9 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
478 5.104203299647547 -0.685287 -16.0435 8 18 10 0.77 - - - - no geometry warning; 15 clashes; 3 protein clashes; high strain Δ 58.9 Open 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
345 5.2886042849095505 -0.850662 -20.1556 10 18 15 0.94 0.33 0.40 0.50 - no geometry warning; 17 clashes; 2 protein clashes; high strain Δ 65.6 Open pose
T10 — T10 1 poses · report selection_import_t10
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
320 5.993348980737754 -0.738643 -19.1252 12 19 17 1.00 0.54 0.55 0.73 - no geometry warning; 16 clashes; 3 protein clashes; high strain Δ 40.1 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…