FAIRMol

OHD_TB2020_32

ID 968

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (11)
2D structure

SMILES: CC(C)n1c(Cc2ccc(Cl)cc2Cl)cn(Cc2nc3nc(F)ccc3[nH]2)c1=O

Formula: C20H18Cl2FN5O | MW: 434.3020000000002

LogP: 4.587000000000003 | TPSA: 68.5

HBA/HBD: 3/1 | RotB: 5

InChIKey: KTBVECHCVKUSFR-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×5 H-bond acceptor O H-bond donor Gatekeeper aromatic

Functional group

Chlorine ×2 Fluorine

Ring system

Benzene Pyridine Imidazole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.771316-
DOCK_BASE_INTER_RANK-0.759738-
DOCK_BASE_INTER_RANK-0.972893-
DOCK_BASE_INTER_RANK-0.934530-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_FINAL_RANK4.928706-
DOCK_FINAL_RANK4.723685-
DOCK_FINAL_RANK3.184967-
DOCK_FINAL_RANK2.652497-
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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
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:PRO911-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP491-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
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_MAX_CLASH_OVERLAP0.690221-
DOCK_MAX_CLASH_OVERLAP0.695816-
DOCK_MAX_CLASH_OVERLAP0.690230-
DOCK_MAX_CLASH_OVERLAP0.675067-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT3-
DOCK_PRE_RANK3.548422-
DOCK_PRE_RANK4.397234-
DOCK_PRE_RANK2.697397-
DOCK_PRE_RANK2.314366-
DOCK_PRIMARY_POSE_ID6685-
DOCK_PRIMARY_POSE_ID8786-
DOCK_PRIMARY_POSE_ID10604-
DOCK_PRIMARY_POSE_ID13036-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:THR86;A:TRP49;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR174;A:TYR98-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR98;A:VAL206-
DOCK_SCAFFOLDO=c1[nH]c(Cc2ccccc2)cn1Cc1nc2ncccc2[nH]1-
DOCK_SCAFFOLDO=c1[nH]c(Cc2ccccc2)cn1Cc1nc2cccnc2[nH]1-
DOCK_SCAFFOLDO=c1[nH]c(Cc2ccccc2)cn1Cc1nc2ncccc2[nH]1-
DOCK_SCAFFOLDO=c1[nH]c(Cc2ccccc2)cn1Cc1nc2ncccc2[nH]1-
DOCK_SCORE-21.081700-
DOCK_SCORE-18.573000-
DOCK_SCORE-27.566900-
DOCK_SCORE-26.790100-
DOCK_SCORE_INTER-22.368100-
DOCK_SCORE_INTER-22.032400-
DOCK_SCORE_INTER-28.213900-
DOCK_SCORE_INTER-27.101400-
DOCK_SCORE_INTER_KCAL-5.342531-
DOCK_SCORE_INTER_KCAL-5.262351-
DOCK_SCORE_INTER_KCAL-6.738777-
DOCK_SCORE_INTER_KCAL-6.473061-
DOCK_SCORE_INTER_NORM-0.771316-
DOCK_SCORE_INTER_NORM-0.759738-
DOCK_SCORE_INTER_NORM-0.972893-
DOCK_SCORE_INTER_NORM-0.934530-
DOCK_SCORE_INTRA1.286460-
DOCK_SCORE_INTRA2.850370-
DOCK_SCORE_INTRA0.647019-
DOCK_SCORE_INTRA0.311309-
DOCK_SCORE_INTRA_KCAL0.307266-
DOCK_SCORE_INTRA_KCAL0.680799-
DOCK_SCORE_INTRA_KCAL0.154538-
DOCK_SCORE_INTRA_KCAL0.074355-
DOCK_SCORE_INTRA_NORM0.044361-
DOCK_SCORE_INTRA_NORM0.098289-
DOCK_SCORE_INTRA_NORM0.022311-
DOCK_SCORE_INTRA_NORM0.010735-
DOCK_SCORE_KCAL-5.035280-
DOCK_SCORE_KCAL-4.436087-
DOCK_SCORE_KCAL-6.584244-
DOCK_SCORE_KCAL-6.398708-
DOCK_SCORE_NORM-0.726955-
DOCK_SCORE_NORM-0.640448-
DOCK_SCORE_NORM-0.950582-
DOCK_SCORE_NORM-0.923795-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.609042-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.021001-
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_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_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FORMULAC20H18Cl2FN5O-
DOCK_SOURCE_FORMULAC20H18Cl2FN5O-
DOCK_SOURCE_FORMULAC20H18Cl2FN5O-
DOCK_SOURCE_FORMULAC20H18Cl2FN5O-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP4.587000-
DOCK_SOURCE_LOGP4.587000-
DOCK_SOURCE_LOGP4.587000-
DOCK_SOURCE_LOGP4.587000-
DOCK_SOURCE_MW434.302000-
DOCK_SOURCE_MW434.302000-
DOCK_SOURCE_MW434.302000-
DOCK_SOURCE_MW434.302000-
DOCK_SOURCE_NAMEOHD_TB2020_32-
DOCK_SOURCE_NAMEOHD_TB2020_32-
DOCK_SOURCE_NAMEOHD_TB2020_32-
DOCK_SOURCE_NAMEOHD_TB2020_32-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA68.500000-
DOCK_SOURCE_TPSA68.500000-
DOCK_SOURCE_TPSA68.500000-
DOCK_SOURCE_TPSA68.500000-
DOCK_STRAIN_DELTA35.004737-
DOCK_STRAIN_DELTA17.440854-
DOCK_STRAIN_DELTA20.126167-
DOCK_STRAIN_DELTA17.635531-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT08-
EXACT_MASS433.08724377600004Da
FORMULAC20H18Cl2FN5O-
HBA3-
HBD1-
LOGP4.587000000000003-
MOL_WEIGHT434.3020000000002g/mol
QED_SCORE0.4676130786845732-
ROTATABLE_BONDS5-
TPSA68.5A^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 3
native pose available
 2.6524973836816628 -26.7901 15 0.79 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 2
native pose available
 3.184967355927311 -27.5669 15 0.79 - Best pose
T06 T06 dockmulti_91311c650f2e_T06 3
native pose available
 4.723685244314048 -18.573 17 0.81 - Best pose
T04 T04 dockmulti_91311c650f2e_T04 3
native pose available
 4.928706460321411 -21.0817 12 0.63 - Best pose
T08 — T08 3 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
183 2.6524973836816628 -0.93453 -26.7901 0 15 15 0.79 0.00 0.00 0.00 - no geometry warning; 8 clashes; 4 protein contact clashes; moderate strain Δ 17.6 Open pose
182 4.6125044483965 -1.12904 -30.7227 4 17 13 0.68 0.17 0.20 0.20 - no geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 27.1 Open pose
181 7.556609259784765 -1.16149 -31.6116 3 18 14 0.74 0.17 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 21.4 Open pose
T07 — T07 2 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
166 3.184967355927311 -0.972893 -27.5669 1 15 15 0.79 0.00 0.00 0.00 - no geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 20.1 Open pose
167 5.865293042808408 -0.980624 -26.822 3 13 11 0.58 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 31.3 Open pose
T06 — T06 3 poses · report dockmulti_91311c650f2e_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
207 4.723685244314048 -0.759738 -18.573 0 19 17 0.81 0.00 0.00 0.00 - no geometry warning; 9 clashes; 10 protein contact clashes; moderate strain Δ 17.4 Open pose
209 6.6762450716022075 -0.722233 -17.9379 1 19 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 22.8 Open pose
208 10.990758953446976 -0.742372 -17.8666 0 18 16 0.76 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 28.8 Open pose
T04 — T04 3 poses · report dockmulti_91311c650f2e_T04
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
98 4.928706460321411 -0.771316 -21.0817 1 12 12 0.63 0.00 0.00 0.20 - no geometry warning; 10 clashes; 7 protein contact clashes; high strain Δ 35.0 Open pose
97 6.758871973745717 -1.00649 -28.4867 1 12 12 0.63 0.17 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 30.2 Open pose
99 6.9446623186933465 -0.830883 -23.779 1 12 12 0.63 0.17 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 19.7 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

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